3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide

C13H18BrNOS — CID 103753311

IUPAC3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide
SMILESCC1(CNC(=O)c2sccc2Br)CCCCC1
InChIInChI=1S/C13H18BrNOS/c1-13(6-3-2-4-7-13)9-15-12(16)11-10(14)5-8-17-11/h5,8H,2-4,6-7,9H2,1H3,(H,15,16)
InChIKeyJKCBYIWIYRDZPB-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.21
Rot. Bonds3

About 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide

3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide (PubChem CID 103753311) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide
PubChem CID103753311
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide
SMILESCC1(CNC(=O)c2sccc2Br)CCCCC1
InChIInChI=1S/C13H18BrNOS/c1-13(6-3-2-4-7-13)9-15-12(16)11-10(14)5-8-17-11/h5,8H,2-4,6-7,9H2,1H3,(H,15,16)
InChIKeyJKCBYIWIYRDZPB-UHFFFAOYSA-N
XLogP4.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide (CID 103753311) is 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide is CC1(CNC(=O)c2sccc2Br)CCCCC1.
What is the InChIKey of 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide?
The InChIKey is JKCBYIWIYRDZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(6-3-2-4-7-13)9-15-12(16)11-10(14)5-8-17-11/h5,8H,2-4,6-7,9H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide?
3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide has a molecular weight of 316.26 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 103753311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).