(3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide

C11H11F3N2S — CID 134368266

IUPAC(3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide
SMILESNC(=S)N1CC[C@@H](c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C11H11F3N2S/c12-8-4-10(14)9(13)3-7(8)6-1-2-16(5-6)11(15)17/h3-4,6H,1-2,5H2,(H2,15,17)/t6-/m1/s1
InChIKeyAKGOTNIHZWSLST-ZCFIWIBFSA-N
MW260.28 g/mol
LogP2.14
Rot. Bonds1

About (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide

(3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide (PubChem CID 134368266) has the molecular formula C11H11F3N2S and a molecular weight of 260.28 g/mol. Its IUPAC name is (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide
PubChem CID134368266
Molecular FormulaC11H11F3N2S
Molecular Weight260.28 g/mol
Exact Mass260.06
IUPAC Name(3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide
SMILESNC(=S)N1CC[C@@H](c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C11H11F3N2S/c12-8-4-10(14)9(13)3-7(8)6-1-2-16(5-6)11(15)17/h3-4,6H,1-2,5H2,(H2,15,17)/t6-/m1/s1
InChIKeyAKGOTNIHZWSLST-ZCFIWIBFSA-N
XLogP2.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide (CID 134368266) is (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide is NC(=S)N1CC[C@@H](c2cc(F)c(F)cc2F)C1.
What is the InChIKey of (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide?
The InChIKey is AKGOTNIHZWSLST-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11F3N2S/c12-8-4-10(14)9(13)3-7(8)6-1-2-16(5-6)11(15)17/h3-4,6H,1-2,5H2,(H2,15,17)/t6-/m1/s1.
What are the key properties of (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide?
(3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide has a molecular weight of 260.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 134368266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).