4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide

C14H17F3N2OS — CID 114797684

IUPAC4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(CCO)C2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)12-7-10(1-2-11(12)13(18)21)19-5-3-9(8-19)4-6-20/h1-2,7,9,20H,3-6,8H2,(H2,18,21)
InChIKeyZZORAZJNNFWDEX-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.55
Rot. Bonds4

About 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide

4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 114797684) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID114797684
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(CCO)C2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)12-7-10(1-2-11(12)13(18)21)19-5-3-9(8-19)4-6-20/h1-2,7,9,20H,3-6,8H2,(H2,18,21)
InChIKeyZZORAZJNNFWDEX-UHFFFAOYSA-N
XLogP2.55
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 106669546
2-[1-[4-amino-3-(trifluoromethyl)phenyl]piperidin-3-yl]ethanol
CID 107226950
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 71166795
2-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]piperidin-3-yl]ethanol
CID 107227083
4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
CID 55029458
2-[1-(3,4-diaminophenyl)pyrrolidin-3-yl]ethanol
CID 106751244
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
2-[1-(3-aminophenyl)pyrrolidin-3-yl]ethanol
CID 114796856
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide
CID 103976783
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]ethanol
CID 83981447

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide (CID 114797684) is 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(N2CCC(CCO)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZZORAZJNNFWDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c15-14(16,17)12-7-10(1-2-11(12)13(18)21)19-5-3-9(8-19)4-6-20/h1-2,7,9,20H,3-6,8H2,(H2,18,21).
What are the key properties of 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide?
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 318.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 114797684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).