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Thiourea

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Thiourea
IUPAC Name: thiourea
Molecular Formula: CH4N2S
SMILES: C(=S)(N)N
Inchi: 1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
Inchi Key: UMGDCJDMYOKAJW-UHFFFAOYSA-N
Cas No: 62-56-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 2723790
Zinc: ZINC8437745
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.16
Mass (g/mol) 76.01
Molar Refractivity 35.77
Net Charge
HBD 5
HBA 6
Rt Bonds 1
Rings
TPSA 110.38
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 182
Boiling Point (°C@760.00mm Hg) 186.00 to 187.00
Vapor Pressure (mmHg@25.00 °C) 0.65
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.811
iLOGP 0.61
XLOGP3 -2.84
WLOGP -3.22
MLOGP -2.75
ESOL Log S 0.90
ESOL Solubility (mg/ml) 1430
ESOL Solubility (mol/l) 7.91
ESOL Class: esol_class Highly soluble
Ali Log S 1.08
Ali Solubility (mg/ml) 2160
Ali Solubility (mol/l) 12
Ali Class Highly soluble
Silicos-IT LogSw 2.17
Silicos-IT Solubility (mg/ml) 26300
Silicos-IT Solubility (mol/l) 146
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.42
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.362
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.433
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0