2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

C12H16F3N3OS — CID 79877113

IUPAC2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCC(COC)Nc1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C12H16F3N3OS/c1-3-7(6-19-2)17-11-8(10(16)20)4-5-9(18-11)12(13,14)15/h4-5,7H,3,6H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyIAEJZZQENXQFLY-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.57
Rot. Bonds6

About 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877113) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877113
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCC(COC)Nc1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C12H16F3N3OS/c1-3-7(6-19-2)17-11-8(10(16)20)4-5-9(18-11)12(13,14)15/h4-5,7H,3,6H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyIAEJZZQENXQFLY-UHFFFAOYSA-N
XLogP2.57
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877314
2-(4-methylpentan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876699
2-(hexan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877381
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106162711
2-(1-cyclopropylbutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875668
2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
CID 113295920
2-(pent-1-yn-3-ylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 106230783
2-(2,3-dimethylbutylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877180
6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide
CID 79877179
2-(2-methoxyethylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869543
2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79873882
2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877115

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877113) is 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is CCC(COC)Nc1nc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is IAEJZZQENXQFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-3-7(6-19-2)17-11-8(10(16)20)4-5-9(18-11)12(13,14)15/h4-5,7H,3,6H2,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 307.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).