3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide

C18H15ClN2OS2 — CID 4659056

IUPAC3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NCCc1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H15ClN2OS2/c19-15-13-8-4-5-9-14(13)24-16(15)17(22)21-18(23)20-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,20,21,22,23)
InChIKeyWGEYQQFCDDQTCZ-UHFFFAOYSA-N
MW374.92 g/mol
LogP4.40
Rot. Bonds4

About 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide (PubChem CID 4659056) has the molecular formula C18H15ClN2OS2 and a molecular weight of 374.92 g/mol. Its IUPAC name is 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide
PubChem CID4659056
Molecular FormulaC18H15ClN2OS2
Molecular Weight374.92 g/mol
Exact Mass374.03
IUPAC Name3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NCCc1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H15ClN2OS2/c19-15-13-8-4-5-9-14(13)24-16(15)17(22)21-18(23)20-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,20,21,22,23)
InChIKeyWGEYQQFCDDQTCZ-UHFFFAOYSA-N
XLogP4.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide (CID 4659056) is 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide is O=C(NC(=S)NCCc1ccccc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WGEYQQFCDDQTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS2/c19-15-13-8-4-5-9-14(13)24-16(15)17(22)21-18(23)20-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,20,21,22,23).
What are the key properties of 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide has a molecular weight of 374.92 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-phenylethylcarbamothioyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4659056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).