2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide

C8H13F3N2S — CID 130507371

IUPAC2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide
SMILESCC1(C)C(C(F)(F)F)CCN1C(N)=S
InChIInChI=1S/C8H13F3N2S/c1-7(2)5(8(9,10)11)3-4-13(7)6(12)14/h5H,3-4H2,1-2H3,(H2,12,14)
InChIKeyXHEHTXJCSAJEEX-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.89
Rot. Bonds

About 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide

2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide (PubChem CID 130507371) has the molecular formula C8H13F3N2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide
PubChem CID130507371
Molecular FormulaC8H13F3N2S
Molecular Weight226.27 g/mol
Exact Mass226.08
IUPAC Name2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide
SMILESCC1(C)C(C(F)(F)F)CCN1C(N)=S
InChIInChI=1S/C8H13F3N2S/c1-7(2)5(8(9,10)11)3-4-13(7)6(12)14/h5H,3-4H2,1-2H3,(H2,12,14)
InChIKeyXHEHTXJCSAJEEX-UHFFFAOYSA-N
XLogP1.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide (CID 130507371) is 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide is CC1(C)C(C(F)(F)F)CCN1C(N)=S.
What is the InChIKey of 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide?
The InChIKey is XHEHTXJCSAJEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S/c1-7(2)5(8(9,10)11)3-4-13(7)6(12)14/h5H,3-4H2,1-2H3,(H2,12,14).
What are the key properties of 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide?
2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide has a molecular weight of 226.27 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 130507371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).