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

C16H18BrN3S — CID 81060570

IUPAC4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)Cc2ccccc2Br)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H18BrN3S/c1-10-8-14(15(16(18)21)11(2)19-10)20(3)9-12-6-4-5-7-13(12)17/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyKKORVIVCTFEMMO-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.73
Rot. Bonds4

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

4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81060570) has the molecular formula C16H18BrN3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81060570
Molecular FormulaC16H18BrN3S
Molecular Weight364.31 g/mol
Exact Mass363.04
IUPAC Name4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)Cc2ccccc2Br)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H18BrN3S/c1-10-8-14(15(16(18)21)11(2)19-10)20(3)9-12-6-4-5-7-13(12)17/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyKKORVIVCTFEMMO-UHFFFAOYSA-N
XLogP3.73
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.73
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-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060299
2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 61420434
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
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
N-[(2-bromophenyl)methyl]-2-hydrazinyl-N,6-dimethylpyrimidin-4-amine
CID 80896379
4-(aminomethyl)-N-[(2-bromophenyl)methyl]-N,6-dimethylpyrimidin-2-amine
CID 107541717
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-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide (CID 81060570) is 4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(N(C)Cc2ccccc2Br)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is KKORVIVCTFEMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3S/c1-10-8-14(15(16(18)21)11(2)19-10)20(3)9-12-6-4-5-7-13(12)17/h4-8H,9H2,1-3H3,(H2,18,21).
What are the key properties of 4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide?
4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 364.31 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81060570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).