N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide

C18H19N3OS — CID 3335927

IUPACN-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCCC1c1cccnc1)c1ccccc1
InChIInChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)
InChIKeyDMBUIFMXQQFLAB-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.32
Rot. Bonds2

About N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide

N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide (PubChem CID 3335927) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound NameN-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
PubChem CID3335927
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC NameN-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCCC1c1cccnc1)c1ccccc1
InChIInChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)
InChIKeyDMBUIFMXQQFLAB-UHFFFAOYSA-N
XLogP3.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide (CID 3335927) is N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccccc1.
What is the InChIKey of N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The InChIKey is DMBUIFMXQQFLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23).
What are the key properties of N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide has a molecular weight of 325.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 3335927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).