ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H22N2O2S2 — CID 3076852

IUPACethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C(C)CCC2
InChIInChI=1S/C19H22N2O2S2/c1-3-23-18(22)16-15-12(2)8-7-11-14(15)25-17(16)21-19(24)20-13-9-5-4-6-10-13/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H2,20,21,24)
InChIKeyYBRGMZYLLPQNSO-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.17
Rot. Bonds4

About ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3076852) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3076852
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Nameethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C(C)CCC2
InChIInChI=1S/C19H22N2O2S2/c1-3-23-18(22)16-15-12(2)8-7-11-14(15)25-17(16)21-19(24)20-13-9-5-4-6-10-13/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H2,20,21,24)
InChIKeyYBRGMZYLLPQNSO-UHFFFAOYSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3076852) is ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C(C)CCC2.
What is the InChIKey of ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YBRGMZYLLPQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-3-23-18(22)16-15-12(2)8-7-11-14(15)25-17(16)21-19(24)20-13-9-5-4-6-10-13/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3076852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).