N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

C12H13F3N2S — CID 2740704

IUPACN-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCCC2)c1
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)9-4-3-5-10(8-9)16-11(18)17-6-1-2-7-17/h3-5,8H,1-2,6-7H2,(H,16,18)
InChIKeyRRSYKKZKLHUNEZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.50
Rot. Bonds1

About N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide (PubChem CID 2740704) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
PubChem CID2740704
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC NameN-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCCC2)c1
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)9-4-3-5-10(8-9)16-11(18)17-6-1-2-7-17/h3-5,8H,1-2,6-7H2,(H,16,18)
InChIKeyRRSYKKZKLHUNEZ-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.50
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 N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide (CID 2740704) is N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The InChIKey is RRSYKKZKLHUNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c13-12(14,15)9-4-3-5-10(8-9)16-11(18)17-6-1-2-7-17/h3-5,8H,1-2,6-7H2,(H,16,18).
What are the key properties of N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide has a molecular weight of 274.31 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 2740704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).