2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3OS — CID 115965284

IUPAC2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(O)C1CCN(c2nc(C(F)(F)F)ccc2C(N)=S)C1
InChIInChI=1S/C13H16F3N3OS/c1-7(20)8-4-5-19(6-8)12-9(11(17)21)2-3-10(18-12)13(14,15)16/h2-3,7-8,20H,4-6H2,1H3,(H2,17,21)
InChIKeyWIPRYYRZJRBIFW-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.94
Rot. Bonds3

About 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 115965284) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID115965284
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(O)C1CCN(c2nc(C(F)(F)F)ccc2C(N)=S)C1
InChIInChI=1S/C13H16F3N3OS/c1-7(20)8-4-5-19(6-8)12-9(11(17)21)2-3-10(18-12)13(14,15)16/h2-3,7-8,20H,4-6H2,1H3,(H2,17,21)
InChIKeyWIPRYYRZJRBIFW-UHFFFAOYSA-N
XLogP1.94
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-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-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 115965284) is 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide is CC(O)C1CCN(c2nc(C(F)(F)F)ccc2C(N)=S)C1.
What is the InChIKey of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is WIPRYYRZJRBIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-7(20)8-4-5-19(6-8)12-9(11(17)21)2-3-10(18-12)13(14,15)16/h2-3,7-8,20H,4-6H2,1H3,(H2,17,21).
What are the key properties of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 319.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 115965284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).