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Thiophanate

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: Thiophanate
IUPAC Name: ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
Molecular Formula: C14H18N4O4S2
SMILES: CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
Inchi: 1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
Inchi Key: YFNCATAIYKQPOO-UHFFFAOYSA-N
Cas No: 23564-06-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 2
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 3032792
Zinc: ZINC5316700
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 613.83
Mass (g/mol) 370.077
Molar Refractivity 40.52
Net Charge
HBD
HBA 12
Rt Bonds 6
Rings 1
TPSA 252.76
Hetero Atoms 10
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C) 194
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.572
iLOGP 0.00
XLOGP3 -3.77
WLOGP -7.83
MLOGP -3.92
ESOL Log S -0.87
ESOL Solubility (mg/ml) 81.9
ESOL Solubility (mol/l) 0.133
ESOL Class: esol_class Very soluble
Ali Log S -0.95
Ali Solubility (mg/ml) 69.3
Ali Solubility (mol/l) 0.11
Ali Class Very soluble
Silicos-IT LogSw 2.44
Silicos-IT Solubility (mg/ml) 171000
Silicos-IT Solubility (mol/l) 278
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -12.72
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.649
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.659
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0