2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

C14H16F3N3S — CID 79874112

IUPAC2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NC1CC2CCC1C2
InChIInChI=1S/C14H16F3N3S/c15-14(16,17)11-4-3-9(12(18)21)13(20-11)19-10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2,(H2,18,21)(H,19,20)
InChIKeyHGKXAVONSUSCIT-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.34
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79874112) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79874112
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC Name2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NC1CC2CCC1C2
InChIInChI=1S/C14H16F3N3S/c15-14(16,17)11-4-3-9(12(18)21)13(20-11)19-10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2,(H2,18,21)(H,19,20)
InChIKeyHGKXAVONSUSCIT-UHFFFAOYSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]heptanylamino)-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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79874112) is 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1NC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is HGKXAVONSUSCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c15-14(16,17)11-4-3-9(12(18)21)13(20-11)19-10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2,(H2,18,21)(H,19,20).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 315.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79874112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).