2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide

C13H21N3S — CID 103461825

IUPAC2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide
SMILESCCC(C)(C)CNc1nc(C)ccc1C(N)=S
InChIInChI=1S/C13H21N3S/c1-5-13(3,4)8-15-12-10(11(14)17)7-6-9(2)16-12/h6-7H,5,8H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyDHPUPGDHVHJCSW-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.87
Rot. Bonds5

About 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide

2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide (PubChem CID 103461825) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide
PubChem CID103461825
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide
SMILESCCC(C)(C)CNc1nc(C)ccc1C(N)=S
InChIInChI=1S/C13H21N3S/c1-5-13(3,4)8-15-12-10(11(14)17)7-6-9(2)16-12/h6-7H,5,8H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyDHPUPGDHVHJCSW-UHFFFAOYSA-N
XLogP2.87
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide
CID 114167405
2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
CID 103461840
2-[[1-(dimethylamino)cyclobutyl]methylamino]-6-methylpyridine-3-carbothioamide
CID 105418066
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide
CID 79242378
6-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridine-3-carbothioamide
CID 106036160
2-(2-cyclopentyloxyethylamino)-6-methylpyridine-3-carbothioamide
CID 63828659
6-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide
CID 106399820
6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80600314
2-[(4-ethylcyclohexyl)amino]-6-methylpyridine-3-carbothioamide
CID 63518548
2-(2-ethyl-6-methylanilino)-6-methylpyridine-3-carbothioamide
CID 63513755
6-methyl-2-[4-(trifluoromethyl)anilino]pyridine-3-carbothioamide
CID 63519561
2-(2,3-dimethylanilino)-6-methylpyridine-3-carbothioamide
CID 63519396

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide?
The IUPAC name of 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide (CID 103461825) is 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide is CCC(C)(C)CNc1nc(C)ccc1C(N)=S.
What is the InChIKey of 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide?
The InChIKey is DHPUPGDHVHJCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-5-13(3,4)8-15-12-10(11(14)17)7-6-9(2)16-12/h6-7H,5,8H2,1-4H3,(H2,14,17)(H,15,16).
What are the key properties of 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide?
2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide has a molecular weight of 251.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide is sourced from PubChem (CID 103461825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).