2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H12F3N3S2 — CID 79873882

IUPAC2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(Nc1nc(C(F)(F)F)ccc1C(N)=S)c1ccsc1
InChIInChI=1S/C13H12F3N3S2/c1-7(8-4-5-21-6-8)18-12-9(11(17)20)2-3-10(19-12)13(14,15)16/h2-7H,1H3,(H2,17,20)(H,18,19)
InChIKeyHOFDHEUKILRVDN-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.97
Rot. Bonds4

About 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79873882) has the molecular formula C13H12F3N3S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79873882
Molecular FormulaC13H12F3N3S2
Molecular Weight331.39 g/mol
Exact Mass331.04
IUPAC Name2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(Nc1nc(C(F)(F)F)ccc1C(N)=S)c1ccsc1
InChIInChI=1S/C13H12F3N3S2/c1-7(8-4-5-21-6-8)18-12-9(11(17)20)2-3-10(19-12)13(14,15)16/h2-7H,1H3,(H2,17,20)(H,18,19)
InChIKeyHOFDHEUKILRVDN-UHFFFAOYSA-N
XLogP3.97
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(1-thiophen-3-ylethylamino)pyridine-3-carbothioamide
CID 62843891
2-(4-methylpentan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876699
2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877314
2-(hexan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877381
2-(1-thiophen-3-ylethylamino)benzenecarbothioamide
CID 62843002
2-(2,3-dimethylbutylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877180
2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877113
6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide
CID 79877179
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 106345572
2-[(2-methylcyclopropyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877582
2-(2-methylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869612
2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 107588820

Frequently Asked Questions

What is the IUPAC name of 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79873882) is 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is CC(Nc1nc(C(F)(F)F)ccc1C(N)=S)c1ccsc1.
What is the InChIKey of 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is HOFDHEUKILRVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S2/c1-7(8-4-5-21-6-8)18-12-9(11(17)20)2-3-10(19-12)13(14,15)16/h2-7H,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 331.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79873882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).