6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide

C12H15BrN2OS — CID 80528541

IUPAC6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
SMILESCC1(CNC(=O)c2ccc(Br)nc2)CCCS1
InChIInChI=1S/C12H15BrN2OS/c1-12(5-2-6-17-12)8-15-11(16)9-3-4-10(13)14-7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyCUXUFDXXJSGSPY-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.86
Rot. Bonds3

About 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide

6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 80528541) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
PubChem CID80528541
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
SMILESCC1(CNC(=O)c2ccc(Br)nc2)CCCS1
InChIInChI=1S/C12H15BrN2OS/c1-12(5-2-6-17-12)8-15-11(16)9-3-4-10(13)14-7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyCUXUFDXXJSGSPY-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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

4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
CID 80743660
3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113347322
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 107952902
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528718
6-bromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridine-3-carboxamide
CID 66464153
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
CID 80528714
4-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 81245860

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide (CID 80528541) is 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide is CC1(CNC(=O)c2ccc(Br)nc2)CCCS1.
What is the InChIKey of 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is CUXUFDXXJSGSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-12(5-2-6-17-12)8-15-11(16)9-3-4-10(13)14-7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide?
6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 315.24 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 80528541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).