methyl 2-{[(4-bromo-1,3-dimethyl-1H-pyrazole-5-carbonyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-{[(4-bromo-1,3-dimethyl-1H-pyrazole-5-carbonyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
methyl 2-{[(4-bromo-1,3-dimethyl-1H-pyrazole-5-carbonyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | 8015-6592 |
| Compound Name: | methyl 2-{[(4-bromo-1,3-dimethyl-1H-pyrazole-5-carbonyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate |
| Molecular Weight: | 499.45 |
| Molecular Formula: | C19 H23 Br N4 O3 S2 |
| Smiles: | Cc1c(c(C(NC(Nc2c(C(=O)OC)c3CCCCCCc3s2)=S)=O)n(C)n1)[Br] |
| Stereo: | ACHIRAL |
| logP: | 4.4111 |
| logD: | 2.3049 |
| logSw: | -4.3773 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 68.328 |
| InChI Key: | ZSFXUKVFIJOMME-UHFFFAOYSA-N |