Ethyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Basic information
- CAS
590354-69-1- Standard SMILES
CCOC(=O)c1c(NC(=S)Nc2ccc(C)c(C)c2)sc2c1CCCCCC2- InChIKey
MPQASXROOKWKMM-UHFFFAOYSA-N- Molecular formula
- C22H28N2O2S2
- Average molar mass
- 416.6 g/mol
- Monoisotopic mass
- 416.15922049
Names & identifiers
- Preferred name
- Ethyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Names & synonyms
590354-69-1Ethyl 2-[[[(3,4-dimethylphenyl)amino]thioxomethyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylateDTXSID501107240STK438968AKOS003329937ethyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylateethyl 2-{[(3,4-dimethylphenyl)carbamothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylateST50844851ethyl 2-({[(3,4-dimethylphenyl)amino]carbonothioyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylateethyl 2-({[(3,4-dimethylphenyl)amino]thioxomethyl}amino)-4,5,6,7,8,9-hexahydro cycloocta[2,1-b]thiophene-3-carboxylate
Database identifiers
- CAS
590354-69-1- PubChem CID
- 3301609
- DTXSID
DTXSID501107240
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 545
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Related reactions
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Compound notes
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