3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C17H18Cl2N2OS2 — CID 2405925

IUPAC3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H18Cl2N2OS2/c1-9-4-2-3-5-12(9)20-17(23)21-16(22)15-14(19)11-7-6-10(18)8-13(11)24-15/h6-9,12H,2-5H2,1H3,(H2,20,21,22,23)/t9-,12+/m1/s1
InChIKeyOQPQGIWVJZUOGT-SKDRFNHKSA-N
MW401.38 g/mol
LogP5.39
Rot. Bonds2

About 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 2405925) has the molecular formula C17H18Cl2N2OS2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID2405925
Molecular FormulaC17H18Cl2N2OS2
Molecular Weight401.38 g/mol
Exact Mass400.02
IUPAC Name3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H18Cl2N2OS2/c1-9-4-2-3-5-12(9)20-17(23)21-16(22)15-14(19)11-7-6-10(18)8-13(11)24-15/h6-9,12H,2-5H2,1H3,(H2,20,21,22,23)/t9-,12+/m1/s1
InChIKeyOQPQGIWVJZUOGT-SKDRFNHKSA-N
XLogP5.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-[(1R,2R)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 2402804
3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 11913955
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 124550131
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 5025451
N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 40861040
3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 2377769
3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26020259
3,6-dichloro-N-piperidin-4-yl-1-benzothiophene-2-carboxamide
CID 119389377
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 2405925) is 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide is C[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OQPQGIWVJZUOGT-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H18Cl2N2OS2/c1-9-4-2-3-5-12(9)20-17(23)21-16(22)15-14(19)11-7-6-10(18)8-13(11)24-15/h6-9,12H,2-5H2,1H3,(H2,20,21,22,23)/t9-,12+/m1/s1.
What are the key properties of 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 401.38 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2405925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).