2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide

C16H19N3OS — CID 114767323

IUPAC2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide
SMILESCOc1ccc(CN(C)c2cc(C(N)=S)cc(C)n2)cc1
InChIInChI=1S/C16H19N3OS/c1-11-8-13(16(17)21)9-15(18-11)19(2)10-12-4-6-14(20-3)7-5-12/h4-9H,10H2,1-3H3,(H2,17,21)
InChIKeyPAAYLUVEGSHSQZ-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.67
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide

2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide (PubChem CID 114767323) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide
PubChem CID114767323
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide
SMILESCOc1ccc(CN(C)c2cc(C(N)=S)cc(C)n2)cc1
InChIInChI=1S/C16H19N3OS/c1-11-8-13(16(17)21)9-15(18-11)19(2)10-12-4-6-14(20-3)7-5-12/h4-9H,10H2,1-3H3,(H2,17,21)
InChIKeyPAAYLUVEGSHSQZ-UHFFFAOYSA-N
XLogP2.67
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.67
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

2-methyl-6-[methyl(propyl)amino]pyridine-4-carbothioamide
CID 114767217
2-methyl-6-[methyl(thiophen-2-ylmethyl)amino]pyridine-4-carbothioamide
CID 114767240
2-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417716
2-methyl-6-[methyl-[(4-methylphenyl)methyl]amino]pyridine-4-carboximidamide
CID 114768863
4-(aminomethyl)-N-[(4-methoxyphenyl)methyl]-N,6-dimethylpyrimidin-2-amine
CID 107541718
2-(N,2-dimethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767560
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
2-[(3-methoxyphenyl)methyl-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546784
3-(aminomethyl)-N-[(4-methoxyphenyl)methyl]-N,4,6-trimethylpyridin-2-amine
CID 61419922
4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060299
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
2-methyl-6-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 114768881

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide (CID 114767323) is 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide is COc1ccc(CN(C)c2cc(C(N)=S)cc(C)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide?
The InChIKey is PAAYLUVEGSHSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-8-13(16(17)21)9-15(18-11)19(2)10-12-4-6-14(20-3)7-5-12/h4-9H,10H2,1-3H3,(H2,17,21).
What are the key properties of 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide?
2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide has a molecular weight of 301.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).