(3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide

C11H12F3N3OS — CID 163177220

IUPAC(3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide
SMILESNC(=S)N1N[C@H](c2ccccc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)10(18)6-8(16-17(10)9(15)19)7-4-2-1-3-5-7/h1-5,8,16,18H,6H2,(H2,15,19)/t8-,10+/m0/s1
InChIKeyXTBSPJVYLJVJRU-WCBMZHEXSA-N
MW291.30 g/mol
LogP1.43
Rot. Bonds1

About (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide

(3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide (PubChem CID 163177220) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name(3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide
PubChem CID163177220
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name(3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide
SMILESNC(=S)N1N[C@H](c2ccccc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)10(18)6-8(16-17(10)9(15)19)7-4-2-1-3-5-7/h1-5,8,16,18H,6H2,(H2,15,19)/t8-,10+/m0/s1
InChIKeyXTBSPJVYLJVJRU-WCBMZHEXSA-N
XLogP1.43
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-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 (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide?
The IUPAC name of (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide (CID 163177220) is (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide is NC(=S)N1N[C@H](c2ccccc2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide?
The InChIKey is XTBSPJVYLJVJRU-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)10(18)6-8(16-17(10)9(15)19)7-4-2-1-3-5-7/h1-5,8,16,18H,6H2,(H2,15,19)/t8-,10+/m0/s1.
What are the key properties of (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide?
(3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide has a molecular weight of 291.30 g/mol, XLogP of 1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 163177220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).