2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide

C15H15BrN2O2S — CID 78854403

IUPAC2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
SMILESO=C(NCCCO)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2S/c16-11-4-6-12(7-5-11)21-15-13(3-1-8-18-15)14(20)17-9-2-10-19/h1,3-8,19H,2,9-10H2,(H,17,20)
InChIKeyUSMKROPTAJBJJG-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.11
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide

2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 78854403) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
PubChem CID78854403
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
SMILESO=C(NCCCO)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2S/c16-11-4-6-12(7-5-11)21-15-13(3-1-8-18-15)14(20)17-9-2-10-19/h1,3-8,19H,2,9-10H2,(H,17,20)
InChIKeyUSMKROPTAJBJJG-UHFFFAOYSA-N
XLogP3.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-cyclopropylpyridine-3-carboxamide
CID 47100478
2-bromo-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 103819583
2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
CID 86968197
propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550977
2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 32615992
N-hexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 32647200
2-chloro-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 53409120
2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 37423254
N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918
2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 55720549
2-(4-bromophenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 55514779
2-(4-bromophenyl)sulfanyl-N-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]pyridine-3-carboxamide
CID 55932705

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide (CID 78854403) is 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide is O=C(NCCCO)c1cccnc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The InChIKey is USMKROPTAJBJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c16-11-4-6-12(7-5-11)21-15-13(3-1-8-18-15)14(20)17-9-2-10-19/h1,3-8,19H,2,9-10H2,(H,17,20).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide?
2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 367.27 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 78854403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).