4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide

C12H13F3N2O2S — CID 106669546

IUPAC4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC(O)C(O)C2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)8-3-6(1-2-7(8)11(16)20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5H2,(H2,16,20)
InChIKeyATBLIKJMPHYXAA-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.88
Rot. Bonds2

About 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide

4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 106669546) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID106669546
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC(O)C(O)C2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)8-3-6(1-2-7(8)11(16)20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5H2,(H2,16,20)
InChIKeyATBLIKJMPHYXAA-UHFFFAOYSA-N
XLogP0.88
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
CID 114797684
4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 43592932
4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
CID 55029458
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid
CID 115560400
4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzoic acid
CID 62710004
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide
CID 103976783
4-(3-propan-2-ylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 62488305
1-[4-carbamothioyl-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 64781403
2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368419
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide (CID 106669546) is 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(N2CC(O)C(O)C2)cc1C(F)(F)F.
What is the InChIKey of 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ATBLIKJMPHYXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c13-12(14,15)8-3-6(1-2-7(8)11(16)20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5H2,(H2,16,20).
What are the key properties of 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide?
4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 306.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 106669546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).