1,1-Diphenylthiourea (CED0069650)

Record Information

Version

1.0

Creation Date

2026-04-04 21:38:31 UTC

Update Date

2026-08-18 23:05:23 UTC

Accession Number

CHEM082393

Identification

Common Name

1,1-Diphenylthiourea

Class

Small Molecule

Description

1,1-Diphenylthiourea is an organic compound with the formula C13H12N2S and an average molecular weight of 228.31 g/mol. 1,1-Diphenylthiourea belongs to the n-phenylthioureas, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid. This compound has been identified in or released from two recorded sources, specifically electrical and electronic equipment such as contacts and emergency protective devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂N₂S

Average Molecular Mass

228.310 g/mol

Monoisotopic Mass

228.072 g/mol

CAS Registry Number

3898-08-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

SC(=N)N(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1/C13H12N2S/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,14,16)

InChI Key

FPZXQVCYHDMIIA-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

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
656.0	Log mg/kg	[370:1200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
512	Contacts	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	900.015
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	733.184
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1820.74
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1225.74
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	527.662
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1620.82
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	75.1245
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	2277.56
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	2025.56
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	45.4639
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	632.369
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	2180.87
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	158.735
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	5.68299
Click to view 3D structure	Serine protease 1	P00760	Bos taurus	Predicted (SEA)	706.715
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	6072.01
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	1003.32
Click to view 3D structure	Mandelate racemase	P11444	Pseudomonas putida	Predicted (SEA)	30.7504
Click to view 3D structure	Prostacyclin receptor	P43119	Humans	Predicted (SEA)	764.246
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	116.151
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	168.544
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	212.995
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	410.577
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	4785.55
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	3032.23