5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide

C14H17F3N2OS — CID 102781119

IUPAC5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC1CCN(c2ccc(C(F)(F)F)c(C(N)=S)c2)C1CO
InChIInChI=1S/C14H17F3N2OS/c1-8-4-5-19(12(8)7-20)9-2-3-11(14(15,16)17)10(6-9)13(18)21/h2-3,6,8,12,20H,4-5,7H2,1H3,(H2,18,21)
InChIKeyAOKAVRRVXGYQNE-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.55
Rot. Bonds3

About 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide

5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 102781119) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID102781119
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC1CCN(c2ccc(C(F)(F)F)c(C(N)=S)c2)C1CO
InChIInChI=1S/C14H17F3N2OS/c1-8-4-5-19(12(8)7-20)9-2-3-11(14(15,16)17)10(6-9)13(18)21/h2-3,6,8,12,20H,4-5,7H2,1H3,(H2,18,21)
InChIKeyAOKAVRRVXGYQNE-UHFFFAOYSA-N
XLogP2.55
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide (CID 102781119) is 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide is CC1CCN(c2ccc(C(F)(F)F)c(C(N)=S)c2)C1CO.
What is the InChIKey of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is AOKAVRRVXGYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-8-4-5-19(12(8)7-20)9-2-3-11(14(15,16)17)10(6-9)13(18)21/h2-3,6,8,12,20H,4-5,7H2,1H3,(H2,18,21).
What are the key properties of 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide?
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 318.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 102781119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).