N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C16H17ClN4S — CID 797484

IUPACN-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H17ClN4S/c17-13-4-3-5-14(12-13)19-16(22)21-10-8-20(9-11-21)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,19,22)
InChIKeyCMBKOHYFPKHKGK-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.25
Rot. Bonds2

About N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 797484) has the molecular formula C16H17ClN4S and a molecular weight of 332.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID797484
Molecular FormulaC16H17ClN4S
Molecular Weight332.86 g/mol
Exact Mass332.09
IUPAC NameN-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H17ClN4S/c17-13-4-3-5-14(12-13)19-16(22)21-10-8-20(9-11-21)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,19,22)
InChIKeyCMBKOHYFPKHKGK-UHFFFAOYSA-N
XLogP3.25
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.25
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-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 797484) is N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is CMBKOHYFPKHKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S/c17-13-4-3-5-14(12-13)19-16(22)21-10-8-20(9-11-21)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,19,22).
What are the key properties of N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 332.86 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 797484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).