N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide

C18H21N3OS — CID 2949906

IUPACN-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCCCC2c2cccnc2)cc1
InChIInChI=1S/C18H21N3OS/c1-22-16-9-7-15(8-10-16)20-18(23)21-12-3-2-6-17(21)14-5-4-11-19-13-14/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,20,23)
InChIKeyJDYXFMUXYCXJMQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.01
Rot. Bonds3

About N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide

N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide (PubChem CID 2949906) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide
PubChem CID2949906
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCCCC2c2cccnc2)cc1
InChIInChI=1S/C18H21N3OS/c1-22-16-9-7-15(8-10-16)20-18(23)21-12-3-2-6-17(21)14-5-4-11-19-13-14/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,20,23)
InChIKeyJDYXFMUXYCXJMQ-UHFFFAOYSA-N
XLogP4.01
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.01
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-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide (CID 2949906) is N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCCCC2c2cccnc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide?
The InChIKey is JDYXFMUXYCXJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-22-16-9-7-15(8-10-16)20-18(23)21-12-3-2-6-17(21)14-5-4-11-19-13-14/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,20,23).
What are the key properties of N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide?
N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide has a molecular weight of 327.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide is sourced from PubChem (CID 2949906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).