4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide

C16H18ClN3S — CID 81060299

IUPAC4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)Cc2ccc(Cl)cc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H18ClN3S/c1-10-8-14(15(16(18)21)11(2)19-10)20(3)9-12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyNIZSZZAWXSHFSD-UHFFFAOYSA-N
MW319.86 g/mol
LogP3.62
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide

4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81060299) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81060299
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)Cc2ccc(Cl)cc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H18ClN3S/c1-10-8-14(15(16(18)21)11(2)19-10)20(3)9-12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyNIZSZZAWXSHFSD-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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

2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide
CID 81060954
4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060570
2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide
CID 81054614
4-[(4-fluorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carboximidamide
CID 81036488
4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 107199799
4-N-[(4-chlorophenyl)methyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 113221848
methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate
CID 81054604
4-[(3-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81036947
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62501954
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide (CID 81060299) is 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(N(C)Cc2ccc(Cl)cc2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is NIZSZZAWXSHFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-10-8-14(15(16(18)21)11(2)19-10)20(3)9-12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3,(H2,18,21).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide?
4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 319.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81060299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).