4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide

C16H27N3S — CID 81054896

IUPAC4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(CC(C)C)CC(C)C)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H27N3S/c1-10(2)8-19(9-11(3)4)14-7-12(5)18-13(6)15(14)16(17)20/h7,10-11H,8-9H2,1-6H3,(H2,17,20)
InChIKeyJEORBIXOWYBTBN-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.45
Rot. Bonds6

About 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide

4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81054896) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81054896
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(CC(C)C)CC(C)C)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H27N3S/c1-10(2)8-19(9-11(3)4)14-7-12(5)18-13(6)15(14)16(17)20/h7,10-11H,8-9H2,1-6H3,(H2,17,20)
InChIKeyJEORBIXOWYBTBN-UHFFFAOYSA-N
XLogP3.45
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.45
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-[ethyl(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054890
2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide
CID 81054614
2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide
CID 81054071
4-[cyclopentyl(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81035477
4-[ethyl(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81053761
4-[3-(dimethylamino)propyl-ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 102993405
4-[cyclopropylmethyl(propan-2-yl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054687
4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81036735
2,6-dimethyl-4-(N,3,5-trimethylanilino)pyridine-3-carbothioamide
CID 81061181
N'-hydroxy-2,6-dimethyl-4-[2-methylpropyl(propan-2-yl)amino]pyridine-3-carboximidamide
CID 81054100
4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054337
4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 107199799

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide (CID 81054896) is 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(N(CC(C)C)CC(C)C)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is JEORBIXOWYBTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-10(2)8-19(9-11(3)4)14-7-12(5)18-13(6)15(14)16(17)20/h7,10-11H,8-9H2,1-6H3,(H2,17,20).
What are the key properties of 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 293.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81054896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).