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 |
|---|
