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

C14H13BrN2OS — CID 107029696

IUPAC4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide
SMILESCc1cccnc1CNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C14H13BrN2OS/c1-9-3-2-6-16-12(9)8-17-14(18)11-5-4-10(15)7-13(11)19/h2-7,19H,8H2,1H3,(H,17,18)
InChIKeyYVWKEHBRJQHDHB-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.37
Rot. Bonds3

About 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide

4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide (PubChem CID 107029696) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide
PubChem CID107029696
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide
SMILESCc1cccnc1CNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C14H13BrN2OS/c1-9-3-2-6-16-12(9)8-17-14(18)11-5-4-10(15)7-13(11)19/h2-7,19H,8H2,1H3,(H,17,18)
InChIKeyYVWKEHBRJQHDHB-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'}

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Related Compounds

2-bromo-N-[(3-methyl-2-pyridinyl)methyl]-5-sulfanylbenzamide
CID 107029690
4-fluoro-2-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 113268641
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-iodo-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 113232081
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
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide
CID 106377769
2-hydroxy-5-methoxy-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63309154
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]pyridine-4-carboxamide
CID 66482597
5-chloro-2-hydrazinyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63309175

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide (CID 107029696) is 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide is Cc1cccnc1CNC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide?
The InChIKey is YVWKEHBRJQHDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-9-3-2-6-16-12(9)8-17-14(18)11-5-4-10(15)7-13(11)19/h2-7,19H,8H2,1H3,(H,17,18).
What are the key properties of 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide?
4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-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 4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107029696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).