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Thiosemicarbazide

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Thiosemicarbazide
IUPAC Name: aminothiourea
Molecular Formula: CH5N3S
SMILES: C(=S)(N)NN
Inchi: 1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
Inchi Key: BRWIZMBXBAOCCF-UHFFFAOYSA-N
Cas No: 79-19-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 2723789
Zinc: ZINC8830546
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 96.06
Mass (g/mol) 91.02
Molar Refractivity 16.36
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 40.13
Hetero Atoms 4
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 183
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 0.0087
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -1.307
iLOGP -7.68
XLOGP3 0.33
WLOGP -0.85
MLOGP 0.03
ESOL Log S -0.58
ESOL Solubility (mg/ml) 25.4
ESOL Solubility (mol/l) 0.265
ESOL Class: esol_class Very soluble
Ali Log S -0.74
Ali Solubility (mg/ml) 17.6
Ali Solubility (mol/l) 0.18
Ali Class Very soluble
Silicos-IT LogSw 0.09
Silicos-IT Solubility (mg/ml) 118
Silicos-IT Solubility (mol/l) 1.22
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.203
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.93
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