3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C17H19ClN2OS2 — CID 3917382

IUPAC3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCCCC1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H19ClN2OS2/c1-10-6-2-4-8-12(10)19-17(22)20-16(21)15-14(18)11-7-3-5-9-13(11)23-15/h3,5,7,9-10,12H,2,4,6,8H2,1H3,(H2,19,20,21,22)
InChIKeyIOHVPGUCACLZMB-UHFFFAOYSA-N
MW366.94 g/mol
LogP4.74
Rot. Bonds2

About 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 3917382) has the molecular formula C17H19ClN2OS2 and a molecular weight of 366.94 g/mol. Its IUPAC name is 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID3917382
Molecular FormulaC17H19ClN2OS2
Molecular Weight366.94 g/mol
Exact Mass366.06
IUPAC Name3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCCCC1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H19ClN2OS2/c1-10-6-2-4-8-12(10)19-17(22)20-16(21)15-14(18)11-7-3-5-9-13(11)23-15/h3,5,7,9-10,12H,2,4,6,8H2,1H3,(H2,19,20,21,22)
InChIKeyIOHVPGUCACLZMB-UHFFFAOYSA-N
XLogP4.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 54.74
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-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 3917382) is 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide is CC1CCCCC1NC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IOHVPGUCACLZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS2/c1-10-6-2-4-8-12(10)19-17(22)20-16(21)15-14(18)11-7-3-5-9-13(11)23-15/h3,5,7,9-10,12H,2,4,6,8H2,1H3,(H2,19,20,21,22).
What are the key properties of 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 366.94 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methylcyclohexyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3917382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).