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

C14H17F3N2OS — CID 102781102

IUPAC2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2C(N)=S)C1CO
InChIInChI=1S/C14H17F3N2OS/c1-8-4-5-19(12(8)7-20)11-3-2-9(14(15,16)17)6-10(11)13(18)21/h2-3,6,8,12,20H,4-5,7H2,1H3,(H2,18,21)
InChIKeyVSFXTDMAAJOEQU-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.55
Rot. Bonds3

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

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 102781102) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID102781102
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2C(N)=S)C1CO
InChIInChI=1S/C14H17F3N2OS/c1-8-4-5-19(12(8)7-20)11-3-2-9(14(15,16)17)6-10(11)13(18)21/h2-3,6,8,12,20H,4-5,7H2,1H3,(H2,18,21)
InChIKeyVSFXTDMAAJOEQU-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 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide (CID 102781102) is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide is CC1CCN(c2ccc(C(F)(F)F)cc2C(N)=S)C1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is VSFXTDMAAJOEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-8-4-5-19(12(8)7-20)11-3-2-9(14(15,16)17)6-10(11)13(18)21/h2-3,6,8,12,20H,4-5,7H2,1H3,(H2,18,21).
What are the key properties of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide?
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(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 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 102781102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).