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

C17H20N4S — CID 806016

IUPACN-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C17H20N4S/c1-14-5-4-6-15(13-14)19-17(22)21-11-9-20(10-12-21)16-7-2-3-8-18-16/h2-8,13H,9-12H2,1H3,(H,19,22)
InChIKeyJPGFOPYWBGFBLX-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.91
Rot. Bonds2

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

N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 806016) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID806016
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC NameN-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C17H20N4S/c1-14-5-4-6-15(13-14)19-17(22)21-11-9-20(10-12-21)16-7-2-3-8-18-16/h2-8,13H,9-12H2,1H3,(H,19,22)
InChIKeyJPGFOPYWBGFBLX-UHFFFAOYSA-N
XLogP2.91
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
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WZ 811
CID 11565518
(-)-Mirtazapine
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1-Phenyl-3-(2-pyridyl)thiourea
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N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
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N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
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CID 971434

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 806016) is N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is JPGFOPYWBGFBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-14-5-4-6-15(13-14)19-17(22)21-11-9-20(10-12-21)16-7-2-3-8-18-16/h2-8,13H,9-12H2,1H3,(H,19,22).
What are the key properties of N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 312.44 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 806016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).