(5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one

C15H17F3N2OS2 — CID 52531307

IUPAC(5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one
SMILESCSCC[C@@H]1NC(=S)N([C@@H](C)c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C15H17F3N2OS2/c1-9(10-5-3-4-6-11(10)15(16,17)18)20-13(21)12(7-8-23-2)19-14(20)22/h3-6,9,12H,7-8H2,1-2H3,(H,19,22)/t9-,12-/m0/s1
InChIKeyQVZWGEQGDDIRBH-CABZTGNLSA-N
MW362.44 g/mol
LogP3.60
Rot. Bonds5

About (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one

(5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one (PubChem CID 52531307) has the molecular formula C15H17F3N2OS2 and a molecular weight of 362.44 g/mol. Its IUPAC name is (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one
PubChem CID52531307
Molecular FormulaC15H17F3N2OS2
Molecular Weight362.44 g/mol
Exact Mass362.07
IUPAC Name(5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one
SMILESCSCC[C@@H]1NC(=S)N([C@@H](C)c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C15H17F3N2OS2/c1-9(10-5-3-4-6-11(10)15(16,17)18)20-13(21)12(7-8-23-2)19-14(20)22/h3-6,9,12H,7-8H2,1-2H3,(H,19,22)/t9-,12-/m0/s1
InChIKeyQVZWGEQGDDIRBH-CABZTGNLSA-N
XLogP3.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
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 (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one?
The IUPAC name of (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one (CID 52531307) is (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one.
What is the SMILES notation for (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one?
The canonical SMILES for (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one is CSCC[C@@H]1NC(=S)N([C@@H](C)c2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one?
The InChIKey is QVZWGEQGDDIRBH-CABZTGNLSA-N. The full InChI is InChI=1S/C15H17F3N2OS2/c1-9(10-5-3-4-6-11(10)15(16,17)18)20-13(21)12(7-8-23-2)19-14(20)22/h3-6,9,12H,7-8H2,1-2H3,(H,19,22)/t9-,12-/m0/s1.
What are the key properties of (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one?
(5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one has a molecular weight of 362.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one is sourced from PubChem (CID 52531307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).