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

C14H23N3S — CID 81054614

IUPAC2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide
SMILESCc1cc(N(C)CCC(C)C)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H23N3S/c1-9(2)6-7-17(5)12-8-10(3)16-11(4)13(12)14(15)18/h8-9H,6-7H2,1-5H3,(H2,15,18)
InChIKeyPDXMZXPMQKRWMJ-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.81
Rot. Bonds5

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

2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide (PubChem CID 81054614) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide
PubChem CID81054614
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide
SMILESCc1cc(N(C)CCC(C)C)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H23N3S/c1-9(2)6-7-17(5)12-8-10(3)16-11(4)13(12)14(15)18/h8-9H,6-7H2,1-5H3,(H2,15,18)
InChIKeyPDXMZXPMQKRWMJ-UHFFFAOYSA-N
XLogP2.81
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.81
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-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054896
2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carboxylic acid
CID 81053454
4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 107199799
4-[ethyl(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054890
3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]-N-methylpropanamide
CID 106915599
methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate
CID 81054604
4-[cyclopentyl(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81035477
4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060299
2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide
CID 81060954
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818
4-[3-(dimethylamino)propyl-ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 102993405
4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060570

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide (CID 81054614) is 2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide is Cc1cc(N(C)CCC(C)C)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide?
The InChIKey is PDXMZXPMQKRWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-9(2)6-7-17(5)12-8-10(3)16-11(4)13(12)14(15)18/h8-9H,6-7H2,1-5H3,(H2,15,18).
What are the key properties of 2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide?
2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide has a molecular weight of 265.43 g/mol, XLogP of 2.81, 5 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(3-methylbutyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 81054614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).