N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C18H22N4S — CID 972661

IUPACN-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C18H22N4S/c1-14-6-7-16(13-15(14)2)20-18(23)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,23)
InChIKeyHIYQCOKTUXDTOE-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.22
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 972661) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID972661
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC NameN-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C18H22N4S/c1-14-6-7-16(13-15(14)2)20-18(23)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,23)
InChIKeyHIYQCOKTUXDTOE-UHFFFAOYSA-N
XLogP3.22
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.22
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-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 972661) is N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is HIYQCOKTUXDTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-14-6-7-16(13-15(14)2)20-18(23)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,23).
What are the key properties of N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 326.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 972661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).