2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide

C17H21N3S — CID 81060954

IUPAC2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide
SMILESCc1cc(N(C)Cc2ccccc2C)c(C(N)=S)c(C)n1
InChIInChI=1S/C17H21N3S/c1-11-7-5-6-8-14(11)10-20(4)15-9-12(2)19-13(3)16(15)17(18)21/h5-9H,10H2,1-4H3,(H2,18,21)
InChIKeyYYOGJCGEUABLBR-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.28
Rot. Bonds4

About 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide

2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide (PubChem CID 81060954) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide
PubChem CID81060954
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide
SMILESCc1cc(N(C)Cc2ccccc2C)c(C(N)=S)c(C)n1
InChIInChI=1S/C17H21N3S/c1-11-7-5-6-8-14(11)10-20(4)15-9-12(2)19-13(3)16(15)17(18)21/h5-9H,10H2,1-4H3,(H2,18,21)
InChIKeyYYOGJCGEUABLBR-UHFFFAOYSA-N
XLogP3.28
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.28
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

4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060570
4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060299
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide
CID 81054614
4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 107199799
4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060052
methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate
CID 81054604
3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]-N-methylpropanamide
CID 106915599
4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054896
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238
2-chloro-N,6-dimethyl-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 62481777
2,6-dimethyl-4-(N,3,5-trimethylanilino)pyridine-3-carbothioamide
CID 81061181

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide (CID 81060954) is 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide is Cc1cc(N(C)Cc2ccccc2C)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide?
The InChIKey is YYOGJCGEUABLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-11-7-5-6-8-14(11)10-20(4)15-9-12(2)19-13(3)16(15)17(18)21/h5-9H,10H2,1-4H3,(H2,18,21).
What are the key properties of 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide?
2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide is sourced from PubChem (CID 81060954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).