4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide

C12H16F3N3S — CID 115519906

IUPAC4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide
SMILESCc1ccnc(NCCCCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C12H16F3N3S/c1-8-4-7-18-11(9(8)10(16)19)17-6-3-2-5-12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H2,16,19)(H,17,18)
InChIKeyFPPVJPJGZNXSMC-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.17
Rot. Bonds6

About 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide

4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide (PubChem CID 115519906) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide
PubChem CID115519906
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide
SMILESCc1ccnc(NCCCCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C12H16F3N3S/c1-8-4-7-18-11(9(8)10(16)19)17-6-3-2-5-12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H2,16,19)(H,17,18)
InChIKeyFPPVJPJGZNXSMC-UHFFFAOYSA-N
XLogP3.17
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(5,5,5-trifluoropentylamino)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-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide
CID 115407203
4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile
CID 113327555
2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide
CID 106261389
4-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridine-3-carbothioamide
CID 106036173
4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyridine-3-carbothioamide
CID 114700504
3-methyl-2-N-(5,5,5-trifluoropentyl)pyridine-2,5-diamine
CID 113326794
3-amino-2-(4,4,4-trifluorobutylamino)pyridine-4-carboxylic acid
CID 115521844
2-[[1-(dimethylamino)cyclopentyl]methylamino]-4-methylpyridine-3-carbothioamide
CID 83121322
5-[(3-carbamoyl-4-methyl-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104683248
2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide
CID 104761865
2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
CID 102853931
2-N-methyl-4-N-(5,5,5-trifluoropentyl)pyrimidine-2,4-diamine
CID 115523201

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide?
The IUPAC name of 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide (CID 115519906) is 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide?
The canonical SMILES for 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide is Cc1ccnc(NCCCCC(F)(F)F)c1C(N)=S.
What is the InChIKey of 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide?
The InChIKey is FPPVJPJGZNXSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-8-4-7-18-11(9(8)10(16)19)17-6-3-2-5-12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide?
4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide has a molecular weight of 291.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 115519906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).