(2,6-diamino-5-thiocyanatopyridin-3-yl) thiocyanate (CED0044111)

Record Information

Version

1.0

Creation Date

2026-08-24 03:29:09 UTC

Update Date

2026-08-24 03:29:09 UTC

SynCED ID

CED0044111

Secondary Accession Numbers

CHEM243270

Identification

Common Name

(2,6-diamino-5-thiocyanatopyridin-3-yl) thiocyanate

Class

Small Molecule

Description

(2,6-diamino-5-thiocyanatopyridin-3-yl) thiocyanate belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. It has the chemical formula C7H5N5S2 and an average molecular weight of 223.30 g/mol. This substance is classified as an organosulfur compound.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₅N₅S₂

Average Molecular Mass

223.300 g/mol

Monoisotopic Mass

222.999 g/mol

CAS Registry Number

2645-32-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12)

InChI Key

ZXOBLNBVNROVLC-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
768.0 Log mg/kg [430:1400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Prostaglandin-H2 D-isomerase	O02853	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.218 Low confidence Statistical Significance 0.0045 Supporting Reference Compounds 1 E-value 34.7986
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.469 Statistical Significance 0.5098 Supporting Reference Compounds 215 E-value 3968.91
Click to view 3D structure	Replicase polyprotein 1ab	K9N7C7	Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.469 Statistical Significance 0.0619 Supporting Reference Compounds 48 E-value 482.276
Click to view 3D structure	Ubiquitin carboxyl-terminal hydrolase 7	Q93009	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.469 Statistical Significance 0.0631 Supporting Reference Compounds 17 E-value 491.229
Click to view 3D structure	Ubiquitin carboxyl-terminal hydrolase 8	P40818	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.469 Statistical Significance 0.0075 Supporting Reference Compounds 8 E-value 58.3091
Click to view 3D structure	Gastrotropin	P51161	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0095 Supporting Reference Compounds 1 E-value 74.0346
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.186 Low confidence Statistical Significance 0.9694 Supporting Reference Compounds 742 E-value 7547.02
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.186 Low confidence Statistical Significance 0.9753 Supporting Reference Compounds 779 E-value 7592.95
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 1	Q02750	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.205 Low confidence Statistical Significance 0.9691 Supporting Reference Compounds 391 E-value 7544.29
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.186 Low confidence Statistical Significance 0.9804 Supporting Reference Compounds 1017 E-value 7632.65
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 2	P36507	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.205 Low confidence Statistical Significance 0.9598 Supporting Reference Compounds 279 E-value 7471.81
Click to view 3D structure	3',5'-cyclic-AMP phosphodiesterase 4A	O89085	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.157 Low confidence Statistical Significance 0.0646 Supporting Reference Compounds 1 E-value 502.672
Click to view 3D structure	Ubiquitin carboxyl-terminal hydrolase 4	Q13107	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.469 Statistical Significance 0.0011 Supporting Reference Compounds 4 E-value 8.71911
Click to view 3D structure	Leucine-rich repeat serine/threonine-protein kinase 2	Q5S007	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.186 Low confidence Statistical Significance 0.9661 Supporting Reference Compounds 336 E-value 7521.25
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.186 Low confidence Statistical Significance 0.9822 Supporting Reference Compounds 807 E-value 7646.58
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.157 Low confidence Statistical Significance 0.9847 Supporting Reference Compounds 967 E-value 7666.05
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.167 Low confidence Statistical Significance 0.9825 Supporting Reference Compounds 733 E-value 7648.37
Click to view 3D structure	Cyclin-dependent kinase 8	P49336	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.186 Low confidence Statistical Significance 0.9775 Supporting Reference Compounds 367 E-value 7609.61
Click to view 3D structure	Leukocyte tyrosine kinase receptor	P29376	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.186 Low confidence Statistical Significance 0.9675 Supporting Reference Compounds 278 E-value 7532.3
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.167 Low confidence Statistical Significance 0.9975 Supporting Reference Compounds 1538 E-value 7765.62
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.186 Low confidence Statistical Significance 0.9871 Supporting Reference Compounds 1022 E-value 7684.73
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.159 Low confidence Statistical Significance 0.9849 Supporting Reference Compounds 906 E-value 7667.6
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.171 Low confidence Statistical Significance 0.9914 Supporting Reference Compounds 1130 E-value 7718.28
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.167 Low confidence Statistical Significance 0.9874 Supporting Reference Compounds 934 E-value 7687.14
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.155 Low confidence Statistical Significance 0.9827 Supporting Reference Compounds 727 E-value 7650.09