Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
Basic information
- CAS
51486-13-6- Standard SMILES
CCOC(=O)c1c(NC(=S)NC)sc2c1CCCC2- InChIKey
PYUUHNXQIWPYLX-UHFFFAOYSA-N- Molecular formula
- C13H18N2O2S2
- Average molar mass
- 298.4 g/mol
- Monoisotopic mass
- 298.08097017
Names & identifiers
- Preferred name
- Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
- IUPAC
- ethyl 2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- 5-18-12-00225 (Beilstein Handbook Reference)
- Molecular formula
- C13H18N2O2S2
- Molecular weight
- 298.42
Names & synonyms
51486-13-6Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl esterDTXSID00199463benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(methylamino)thioxomethyl]amino]-, ethyl esterBenzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(methylamino)thioxomethyl]amino]-, ethyl esterRefChem:1078820DTXCID30121954Ethyl 2-(3-methylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateMFCD00128345ethyl 2-[(methylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-{[(methylamino)carbonothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateMLS000756629
Show more names
2-(3-Methyl-thioureido)-4,5,6,7-tetrahydrobenzothiophen-3-carbonsaeureethylester
Ethyl 2-([(methylamino)carbonothioyl]amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateETHYL 2-[[(METHYLAMINO)CARBONOTHIOYL]AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATESR-01000216900BRN 1433547NSC280492CHEMBL1528290REGID_for_CID_736267
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Melting point
- 191 · 191-192 °C
- Boiling point
- 448.6 · 448.6±55.0 °C(Predicted)
- Density
- 1.297 · 1.297±0.06 g/cm3(Predicted)
- pka
- 13.01 · 13.01±0.20(Predicted)
Chemistry & industry
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