4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide

C18H19BrN4OS — CID 3793812

IUPAC4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN4OS/c19-15-8-6-13(7-9-15)17(24)21-18(25)22-23-11-2-1-5-16(23)14-4-3-10-20-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H2,21,22,24,25)
InChIKeyQXYNUQHGZFHXKK-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.59
Rot. Bonds3

About 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide

4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide (PubChem CID 3793812) has the molecular formula C18H19BrN4OS and a molecular weight of 419.35 g/mol. Its IUPAC name is 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide
PubChem CID3793812
Molecular FormulaC18H19BrN4OS
Molecular Weight419.35 g/mol
Exact Mass418.05
IUPAC Name4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN4OS/c19-15-8-6-13(7-9-15)17(24)21-18(25)22-23-11-2-1-5-16(23)14-4-3-10-20-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H2,21,22,24,25)
InChIKeyQXYNUQHGZFHXKK-UHFFFAOYSA-N
XLogP3.59
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbamothioyl]prop-2-enamide
CID 163074715
4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40774853
N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide
CID 146611635
N-(4-methoxybenzoyl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 23738906
3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
CID 3808385
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
3-bromo-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048774
carbamic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174664088
zinc;3-(1-methylpyrrolidin-2-yl)pyridine;oxygen(2-)
CID 157051312
2-pyridin-3-ylpiperidin-1-amine
CID 5026347

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide (CID 3793812) is 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide is O=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide?
The InChIKey is QXYNUQHGZFHXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4OS/c19-15-8-6-13(7-9-15)17(24)21-18(25)22-23-11-2-1-5-16(23)14-4-3-10-20-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H2,21,22,24,25).
What are the key properties of 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide?
4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide has a molecular weight of 419.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3793812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).