N-(3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta(b)thiophen-2-yl)-N'-phenylcarbamimidothioic acid
Basic information
- CAS
59898-49-6- Standard SMILES
CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCC2- InChIKey
PPFLUKYHYXIBFN-UHFFFAOYSA-N- Molecular formula
- C17H18N2O2S2
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.08097017
Names & identifiers
- Preferred name
- N-(3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta(b)thiophen-2-yl)-N'-phenylcarbamimidothioic acid
- IUPAC
- ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Names & synonyms
59898-49-6DTXSID80975308N-(3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta(b)thiophen-2-yl)-N'-phenylcarbamimidothioic acidN-[3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-N'-phenylcarbamimidothioic acidRefChem:1091132DTXCID601402714ethyl 2-[(phenylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateCHEMBL50872802-(3-Phenyl-thioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl esterF0807-0593ethyl 2-(3-phenylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateBRN 1398047
Show more names
4H-Cyclopenta(b)thiophene-3-carboxylic acid, 5,6-dihydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl esterethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateOprea1_581570MLS000553315SMSSF-0061022AAA60372BDBM50582567STL024090
Database identifiers
- CAS
59898-49-6- PubChem CID
- 812440
- DTXSID
DTXSID80975308- ChEMBL
CHEMBL5087280- Nikkaji
- J359.366E
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 440
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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