1-(1-Naphthyl)-2-thiourea
| Common Name: |
1-(1-Naphthyl)-2-thiourea |
| IUPAC Name: |
naphthalen-1-ylthiourea |
| Molecular Formula: |
C11H10N2S |
| SMILES: |
C1=CC=C2C(=C1)C=CC=C2NC(=S)N |
| Inchi: |
1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14) |
| Inchi Key: |
PIVQQUNOTICCSA-UHFFFAOYSA-N |
| Cas No: |
86-88-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
443.63 |
| Mass (g/mol) |
202.056 |
| Molar Refractivity |
131.10 |
| Net Charge |
|
| HBD |
|
| HBA |
5 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
77.54 |
| Hetero Atoms |
3 |
| Heavy Atoms |
30 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
198 |
| Boiling Point (°C@760.00mm Hg) |
Decomposes |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
6.99 |
| Fraction Csp3 |
0.39 |
| LogP |
2.495 |
| iLOGP |
3.78 |
| XLOGP3 |
3.78 |
| WLOGP |
3.79 |
| MLOGP |
2.95 |
| ESOL Log S |
-4.94 |
| ESOL Solubility (mg/ml) |
0.005 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.10 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-6.22 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.32 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.675 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
4.1 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| 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 |
