(5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C11H8F4N2OS — CID 94215541

IUPAC(5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@H]1NC(=S)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C11H8F4N2OS/c1-5-9(18)17(10(19)16-5)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,16,19)/t5-/m1/s1
InChIKeyRHBMEFVFBFOGCO-RXMQYKEDSA-N
MW292.26 g/mol
LogP2.45
Rot. Bonds1

About (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

(5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 94215541) has the molecular formula C11H8F4N2OS and a molecular weight of 292.26 g/mol. Its IUPAC name is (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID94215541
Molecular FormulaC11H8F4N2OS
Molecular Weight292.26 g/mol
Exact Mass292.03
IUPAC Name(5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@H]1NC(=S)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C11H8F4N2OS/c1-5-9(18)17(10(19)16-5)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,16,19)/t5-/m1/s1
InChIKeyRHBMEFVFBFOGCO-RXMQYKEDSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 94215541) is (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is C[C@H]1NC(=S)N(c2ccc(F)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RHBMEFVFBFOGCO-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H8F4N2OS/c1-5-9(18)17(10(19)16-5)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,16,19)/t5-/m1/s1.
What are the key properties of (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
(5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 292.26 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 94215541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).