1,3-DIPHENYL-2-THIOUREA

From www.fda.gov

2D Structure
CID	700999
IUPAC Name	1,3-diphenylthiourea
InChI	InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChI Key	FCSHMCFRCYZTRQ-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2
Molecular Formula	C13H12N2S
Wikipedia	thiocarbanilide

From Pubchem

Property Name	Property Value
Molecular Weight	228.313
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	196.0
CACTVS Substructure Key Fingerprint	A A A D c c B z A A B A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A H A Q Q A A A A C A i B E A A x w I L A A A C E A C R C Q A C C A A A h A g k I i A A A Z I i I I C L A k Z G E I A h o k A J I y C c Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	56.2
Monoisotopic Mass	228.072
Exact Mass	228.072
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9248
Human Intestinal Absorption	HIA+	0.8833
Caco-2 Permeability	Caco2+	0.5720
P-glycoprotein Substrate	Non-substrate	0.8240
P-glycoprotein Inhibitor	Non-inhibitor	0.8733
P-glycoprotein Inhibitor	Non-inhibitor	0.9475
Renal Organic Cation Transporter	Non-inhibitor	0.8422
Distribution
Subcellular localization	Lysosome	0.4234
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7061
CYP450 2D6 Substrate	Non-substrate	0.7895
CYP450 3A4 Substrate	Non-substrate	0.8163
CYP450 1A2 Inhibitor	Inhibitor	0.9073
CYP450 2C9 Inhibitor	Inhibitor	0.6053
CYP450 2D6 Inhibitor	Non-inhibitor	0.8380
CYP450 2C19 Inhibitor	Inhibitor	0.8569
CYP450 3A4 Inhibitor	Non-inhibitor	0.7067
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9186
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9372
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8961
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.7212
Fish Toxicity	High FHMT	0.9884
Tetrahymena Pyriformis Toxicity	High TPT	0.9984
Honey Bee Toxicity	Low HBT	0.5642
Biodegradation	Not ready biodegradable	0.9787
Acute Oral Toxicity	I	0.7760
Carcinogenicity (Three-class)	Non-required	0.6504

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6243	LogS
Caco-2 Permeability	1.4709	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.5949	LD50, mol/kg
Fish Toxicity	1.3155	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4507	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	N-phenylthioureas
Intermediate Tree Nodes	Not available
Direct Parent	N-phenylthioureas
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Thioureas
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	N-phenylthiourea - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.