2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide

C14H13BrN2OS — CID 107029690

IUPAC2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide
SMILESCc1cccnc1CNC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C14H13BrN2OS/c1-9-3-2-6-16-13(9)8-17-14(18)11-7-10(19)4-5-12(11)15/h2-7,19H,8H2,1H3,(H,17,18)
InChIKeyAWIKWCTVSCTITL-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.37
Rot. Bonds3

About 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide

2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide (PubChem CID 107029690) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide
PubChem CID107029690
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide
SMILESCc1cccnc1CNC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C14H13BrN2OS/c1-9-3-2-6-16-13(9)8-17-14(18)11-7-10(19)4-5-12(11)15/h2-7,19H,8H2,1H3,(H,17,18)
InChIKeyAWIKWCTVSCTITL-UHFFFAOYSA-N
XLogP3.37
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide
CID 107029696
2-bromo-N-[(3-methyl-2-pyridinyl)methyl]furan-3-carboxamide
CID 106853950
2,5-dihydroxy-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 103892445
2-chloro-N-[(3-methyl-2-pyridinyl)methyl]pyridine-3-carboxamide
CID 63306526
4-fluoro-2-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 113268641
5-bromo-N-[(3-methyl-2-pyridinyl)methyl]thiophene-3-carboxamide
CID 63310048
2-amino-5-methoxy-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63304829
2-hydroxy-5-methoxy-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63309154
4-fluoro-2-iodo-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 113232081
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]pyridine-4-carboxamide
CID 66482597
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide
CID 106410082
5-chloro-2-hydrazinyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63309175

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide (CID 107029690) is 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide is Cc1cccnc1CNC(=O)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide?
The InChIKey is AWIKWCTVSCTITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-9-3-2-6-16-13(9)8-17-14(18)11-7-10(19)4-5-12(11)15/h2-7,19H,8H2,1H3,(H,17,18).
What are the key properties of 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide?
2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide has a molecular weight of 337.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107029690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).