Tetramethylthiuram monosulfide
| Common Name: |
Tetramethylthiuram monosulfide |
| IUPAC Name: |
dimethylcarbamothioyl N,N-dimethylcarbamodithioate |
| Molecular Formula: |
C6H12N2S3 |
| SMILES: |
CN(C)C(=S)SC(=S)N(C)C |
| Inchi: |
1S/C6H12N2S3/c1-7(2)5(9)11-6(10)8(3)4/h1-4H3 |
| Inchi Key: |
REQPQFUJGGOFQL-UHFFFAOYSA-N |
| Cas No: |
97-74-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
208.37 |
| Mass (g/mol) |
208.016 |
| Molar Refractivity |
59.92 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
95.96 |
| Hetero Atoms |
5 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
109.5 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
1.413 |
| iLOGP |
2.53 |
| XLOGP3 |
1.66 |
| WLOGP |
1.41 |
| MLOGP |
0.35 |
| ESOL Log S |
-1.91 |
| ESOL Solubility (mg/ml) |
2.54 |
| ESOL Solubility (mol/l) |
0.012 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-3.29 |
| Ali Solubility (mg/ml) |
0.11 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.52 |
| Silicos-IT Solubility (mg/ml) |
62.5 |
| Silicos-IT Solubility (mol/l) |
0.3 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.39 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.48 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.33 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
