2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide

C9H10BrN3S — CID 130561173

IUPAC2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide
SMILESNC(=S)c1cc(Br)cnc1N1CCC1
InChIInChI=1S/C9H10BrN3S/c10-6-4-7(8(11)14)9(12-5-6)13-2-1-3-13/h4-5H,1-3H2,(H2,11,14)
InChIKeyJSLOGRXSSKNVQZ-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.69
Rot. Bonds2

About 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide

2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide (PubChem CID 130561173) has the molecular formula C9H10BrN3S and a molecular weight of 272.17 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide
PubChem CID130561173
Molecular FormulaC9H10BrN3S
Molecular Weight272.17 g/mol
Exact Mass270.98
IUPAC Name2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide
SMILESNC(=S)c1cc(Br)cnc1N1CCC1
InChIInChI=1S/C9H10BrN3S/c10-6-4-7(8(11)14)9(12-5-6)13-2-1-3-13/h4-5H,1-3H2,(H2,11,14)
InChIKeyJSLOGRXSSKNVQZ-UHFFFAOYSA-N
XLogP1.69
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(azetidin-1-yl)-5-bromo-3-pyridinyl]methanamine
CID 130548423
5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 107223341
1-(5-bromo-3-fluoro-2-pyridinyl)azepane
CID 104918629
2-[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]pyridine-3-carboxamide
CID 133360498
1-[5-bromo-2-(3-hydroxypiperidin-1-yl)-3-pyridinyl]ethanone
CID 144576037
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 63005105
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 129253306
3-pyrrolidin-1-ylpyrazine-2-carbothioamide
CID 15564003
2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 103580213
5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 107393029
5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 73295355

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide?
The IUPAC name of 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide (CID 130561173) is 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide.
What is the SMILES notation for 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide?
The canonical SMILES for 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide is NC(=S)c1cc(Br)cnc1N1CCC1.
What is the InChIKey of 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide?
The InChIKey is JSLOGRXSSKNVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3S/c10-6-4-7(8(11)14)9(12-5-6)13-2-1-3-13/h4-5H,1-3H2,(H2,11,14).
What are the key properties of 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide?
2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide has a molecular weight of 272.17 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide is sourced from PubChem (CID 130561173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).