2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide

C16H18ClN3S — CID 114767632

IUPAC2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N(C)C(C)c2ccccc2Cl)n1
InChIInChI=1S/C16H18ClN3S/c1-10-8-12(16(18)21)9-15(19-10)20(3)11(2)13-6-4-5-7-14(13)17/h4-9,11H,1-3H3,(H2,18,21)
InChIKeyJGAIIWBUJNFGGS-UHFFFAOYSA-N
MW319.86 g/mol
LogP3.88
Rot. Bonds4

About 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide

2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide (PubChem CID 114767632) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide
PubChem CID114767632
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N(C)C(C)c2ccccc2Cl)n1
InChIInChI=1S/C16H18ClN3S/c1-10-8-12(16(18)21)9-15(19-10)20(3)11(2)13-6-4-5-7-14(13)17/h4-9,11H,1-3H3,(H2,18,21)
InChIKeyJGAIIWBUJNFGGS-UHFFFAOYSA-N
XLogP3.88
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 53.88
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 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide (CID 114767632) is 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(N(C)C(C)c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide?
The InChIKey is JGAIIWBUJNFGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-10-8-12(16(18)21)9-15(19-10)20(3)11(2)13-6-4-5-7-14(13)17/h4-9,11H,1-3H3,(H2,18,21).
What are the key properties of 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide?
2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide has a molecular weight of 319.86 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).