6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide

C12H15BrN2OS — CID 103889926

IUPAC6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCC1CCSCC1)c1cccc(Br)n1
InChIInChI=1S/C12H15BrN2OS/c13-11-3-1-2-10(15-11)12(16)14-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,14,16)
InChIKeyCUBZNWSCDCRUMF-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.72
Rot. Bonds3

About 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide

6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 103889926) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide
PubChem CID103889926
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCC1CCSCC1)c1cccc(Br)n1
InChIInChI=1S/C12H15BrN2OS/c13-11-3-1-2-10(15-11)12(16)14-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,14,16)
InChIKeyCUBZNWSCDCRUMF-UHFFFAOYSA-N
XLogP2.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[(3-hydroxycyclopentyl)methyl]pyridine-2-carboxamide
CID 103279976
6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 103916767
6-bromo-N-[(2-hydroxycyclohexyl)methyl]pyridine-2-carboxamide
CID 113351463
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
6-chloro-N-(thian-4-ylmethyl)pyrazine-2-carboxamide
CID 106551347
N-(cyclopentylmethyl)-6-fluoropyridine-2-carboxamide
CID 115496783
6-N-(cyclohexylmethyl)pyridine-2,6-dicarboxamide
CID 139664789
6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
CID 115749078
methyl 6-(cyclohexylmethylcarbamoyl)pyridine-2-carboxylate
CID 170993372
6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-2-carboxamide
CID 113351467
methyl 3-[(6-bromopyridine-2-carbonyl)amino]propanoate
CID 18918524

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide (CID 103889926) is 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide is O=C(NCC1CCSCC1)c1cccc(Br)n1.
What is the InChIKey of 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide?
The InChIKey is CUBZNWSCDCRUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c13-11-3-1-2-10(15-11)12(16)14-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,14,16).
What are the key properties of 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide?
6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 315.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 103889926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).