N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide

C18H22N4S — CID 14510247

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide
SMILESCN1CCN(Cc2cccc(NC(=S)c3ccccn3)c2)CC1
InChIInChI=1S/C18H22N4S/c1-21-9-11-22(12-10-21)14-15-5-4-6-16(13-15)20-18(23)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3,(H,20,23)
InChIKeyCZICEFFMNZDBMF-UHFFFAOYSA-N
MW326.47 g/mol
LogP2.62
Rot. Bonds4

About N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide

N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide (PubChem CID 14510247) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide
PubChem CID14510247
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide
SMILESCN1CCN(Cc2cccc(NC(=S)c3ccccn3)c2)CC1
InChIInChI=1S/C18H22N4S/c1-21-9-11-22(12-10-21)14-15-5-4-6-16(13-15)20-18(23)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3,(H,20,23)
InChIKeyCZICEFFMNZDBMF-UHFFFAOYSA-N
XLogP2.62
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 71893305
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
CID 119902608
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
2-cyclopentyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 60580220
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
CID 60580118
3-[(4-methylpiperazin-1-yl)methyl]-N-(2-methyl-4-pyridinyl)benzamide
CID 71984262
2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 120647909
3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 120613542
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
CID 82135769
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 110921338
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 86839413

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide (CID 14510247) is N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide is CN1CCN(Cc2cccc(NC(=S)c3ccccn3)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide?
The InChIKey is CZICEFFMNZDBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-21-9-11-22(12-10-21)14-15-5-4-6-16(13-15)20-18(23)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3,(H,20,23).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide has a molecular weight of 326.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide is sourced from PubChem (CID 14510247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).