(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C13H14N2OS — CID 839169

IUPAC(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
InChIInChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)8-11-12(16)15(3)13(17)14(11)2/h4-8H,1-3H3/b11-8-
InChIKeyQKBSZOSHZUKTPV-FLIBITNWSA-N
MW246.33 g/mol
LogP2.02
Rot. Bonds1

About (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 839169) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID839169
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
InChIInChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)8-11-12(16)15(3)13(17)14(11)2/h4-8H,1-3H3/b11-8-
InChIKeyQKBSZOSHZUKTPV-FLIBITNWSA-N
XLogP2.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.02
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)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 839169) is (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1.
What is the InChIKey of (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QKBSZOSHZUKTPV-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)8-11-12(16)15(3)13(17)14(11)2/h4-8H,1-3H3/b11-8-.
What are the key properties of (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 246.33 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 839169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).