methyl 2-{[(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-{[(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
methyl 2-{[(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | IB08-6800 |
| Compound Name: | methyl 2-{[(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate |
| Molecular Weight: | 485.42 |
| Molecular Formula: | C18 H21 Br N4 O3 S2 |
| Smiles: | Cn1cc(c(C(NC(Nc2c(C(=O)OC)c3CCCCCCc3s2)=S)=O)n1)[Br] |
| Stereo: | ACHIRAL |
| logP: | 4.3 |
| logD: | 1.11 |
| logSw: | -4.86 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 180.76 |
| InChI Key: | NQVYYCCEFREEFD-UHFFFAOYSA-N |