2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide

C15H14F3N3S2 — CID 2100715

IUPAC2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide
SMILESFC(F)(F)c1ccccc1NC(=S)c1cnc(N2CCCC2)s1
InChIInChI=1S/C15H14F3N3S2/c16-15(17,18)10-5-1-2-6-11(10)20-13(22)12-9-19-14(23-12)21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8H2,(H,20,22)
InChIKeyFAKKKXIYWPDCGI-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.55
Rot. Bonds3

About 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide

2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide (PubChem CID 2100715) has the molecular formula C15H14F3N3S2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide
PubChem CID2100715
Molecular FormulaC15H14F3N3S2
Molecular Weight357.43 g/mol
Exact Mass357.06
IUPAC Name2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide
SMILESFC(F)(F)c1ccccc1NC(=S)c1cnc(N2CCCC2)s1
InChIInChI=1S/C15H14F3N3S2/c16-15(17,18)10-5-1-2-6-11(10)20-13(22)12-9-19-14(23-12)21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8H2,(H,20,22)
InChIKeyFAKKKXIYWPDCGI-UHFFFAOYSA-N
XLogP4.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide (CID 2100715) is 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide is FC(F)(F)c1ccccc1NC(=S)c1cnc(N2CCCC2)s1.
What is the InChIKey of 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide?
The InChIKey is FAKKKXIYWPDCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3S2/c16-15(17,18)10-5-1-2-6-11(10)20-13(22)12-9-19-14(23-12)21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8H2,(H,20,22).
What are the key properties of 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide?
2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide has a molecular weight of 357.43 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 2100715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).