(5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C13H14N2OS — CID 2179307

IUPAC(5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccccc2)N(C)C1=S
InChIInChI=1S/C13H14N2OS/c1-3-15-12(16)11(14(2)13(15)17)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-
InChIKeyXHGMOQYTSIWVJY-LUAWRHEFSA-N
MW246.34 g/mol
LogP2.11
Rot. Bonds2

About (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2179307) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2179307
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name(5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccccc2)N(C)C1=S
InChIInChI=1S/C13H14N2OS/c1-3-15-12(16)11(14(2)13(15)17)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-
InChIKeyXHGMOQYTSIWVJY-LUAWRHEFSA-N
XLogP2.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
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 (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 2179307) is (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccccc2)N(C)C1=S.
What is the InChIKey of (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XHGMOQYTSIWVJY-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-3-15-12(16)11(14(2)13(15)17)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-.
What are the key properties of (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 246.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2179307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).