(5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C12H12N2OS — CID 839144

IUPAC(5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccccc2)N(C)C1=S
InChIInChI=1S/C12H12N2OS/c1-13-10(11(15)14(2)12(13)16)8-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyTVFNLUHIYWOUOA-CSKARUKUSA-N
MW232.31 g/mol
LogP1.72
Rot. Bonds1

About (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 839144) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID839144
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccccc2)N(C)C1=S
InChIInChI=1S/C12H12N2OS/c1-13-10(11(15)14(2)12(13)16)8-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyTVFNLUHIYWOUOA-CSKARUKUSA-N
XLogP1.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.72
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 (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 839144) is (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C\c2ccccc2)N(C)C1=S.
What is the InChIKey of (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is TVFNLUHIYWOUOA-CSKARUKUSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-13-10(11(15)14(2)12(13)16)8-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+.
What are the key properties of (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 232.31 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 839144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).