N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride

C19H25ClN4S — CID 87481232

IUPACN-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride
SMILESCN1CCC(N(C)c2cccc(NC(=S)c3ccccc3)n2)CC1.Cl
InChIInChI=1S/C19H24N4S.ClH/c1-22-13-11-16(12-14-22)23(2)18-10-6-9-17(20-18)21-19(24)15-7-4-3-5-8-15;/h3-10,16H,11-14H2,1-2H3,(H,20,21,24);1H
InChIKeyGEWLLHWHNXSYGE-UHFFFAOYSA-N
MW376.96 g/mol
LogP3.82
Rot. Bonds4

About N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride

N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride (PubChem CID 87481232) has the molecular formula C19H25ClN4S and a molecular weight of 376.96 g/mol. Its IUPAC name is N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride.

Molecular Properties

Compound NameN-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride
PubChem CID87481232
Molecular FormulaC19H25ClN4S
Molecular Weight376.96 g/mol
Exact Mass376.15
IUPAC NameN-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride
SMILESCN1CCC(N(C)c2cccc(NC(=S)c3ccccc3)n2)CC1.Cl
InChIInChI=1S/C19H24N4S.ClH/c1-22-13-11-16(12-14-22)23(2)18-10-6-9-17(20-18)21-19(24)15-7-4-3-5-8-15;/h3-10,16H,11-14H2,1-2H3,(H,20,21,24);1H
InChIKeyGEWLLHWHNXSYGE-UHFFFAOYSA-N
XLogP3.82
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.96
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride?
The IUPAC name of N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride (CID 87481232) is N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride.
What is the SMILES notation for N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride?
The canonical SMILES for N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride is CN1CCC(N(C)c2cccc(NC(=S)c3ccccc3)n2)CC1.Cl.
What is the InChIKey of N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride?
The InChIKey is GEWLLHWHNXSYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S.ClH/c1-22-13-11-16(12-14-22)23(2)18-10-6-9-17(20-18)21-19(24)15-7-4-3-5-8-15;/h3-10,16H,11-14H2,1-2H3,(H,20,21,24);1H.
What are the key properties of N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride?
N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride has a molecular weight of 376.96 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]benzenecarbothioamide;hydrochloride is sourced from PubChem (CID 87481232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).