2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C12H14F3N3OS — CID 103356160

IUPAC2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1(O)CCN(c2nc(C(F)(F)F)ccc2C(N)=S)C1
InChIInChI=1S/C12H14F3N3OS/c1-11(19)4-5-18(6-11)10-7(9(16)20)2-3-8(17-10)12(13,14)15/h2-3,19H,4-6H2,1H3,(H2,16,20)
InChIKeyICCUIOJCALTHCI-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.70
Rot. Bonds2

About 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 103356160) has the molecular formula C12H14F3N3OS and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID103356160
Molecular FormulaC12H14F3N3OS
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC Name2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1(O)CCN(c2nc(C(F)(F)F)ccc2C(N)=S)C1
InChIInChI=1S/C12H14F3N3OS/c1-11(19)4-5-18(6-11)10-7(9(16)20)2-3-8(17-10)12(13,14)15/h2-3,19H,4-6H2,1H3,(H2,16,20)
InChIKeyICCUIOJCALTHCI-UHFFFAOYSA-N
XLogP1.70
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxy-3-methylpyrrolidin-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

Related Compounds

2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877717
2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876505
2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877112
2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 81096071
2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79874127
2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876517
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 115965284
2-(3,3-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876405
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79874128
2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875911
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877181
2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876845

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 103356160) is 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is CC1(O)CCN(c2nc(C(F)(F)F)ccc2C(N)=S)C1.
What is the InChIKey of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is ICCUIOJCALTHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-11(19)4-5-18(6-11)10-7(9(16)20)2-3-8(17-10)12(13,14)15/h2-3,19H,4-6H2,1H3,(H2,16,20).
What are the key properties of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 305.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 103356160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).