(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one

C12H9F3N2OS — CID 19287895

IUPAC(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)NC1=S
InChIInChI=1S/C12H9F3N2OS/c1-17-10(18)9(16-11(17)19)6-7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,19)/b9-6+
InChIKeyGAOYSQIBNQBETM-RMKNXTFCSA-N
MW286.28 g/mol
LogP2.39
Rot. Bonds1

About (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one

(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 19287895) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
PubChem CID19287895
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)NC1=S
InChIInChI=1S/C12H9F3N2OS/c1-17-10(18)9(16-11(17)19)6-7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,19)/b9-6+
InChIKeyGAOYSQIBNQBETM-RMKNXTFCSA-N
XLogP2.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one (CID 19287895) is (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one is CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)NC1=S.
What is the InChIKey of (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one?
The InChIKey is GAOYSQIBNQBETM-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c1-17-10(18)9(16-11(17)19)6-7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,19)/b9-6+.
What are the key properties of (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one?
(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 286.28 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 19287895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).