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

C13H14N2OS2 — CID 2178898

IUPAC(5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCSc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
InChIInChI=1S/C13H14N2OS2/c1-14-11(12(16)15(2)13(14)17)8-9-4-6-10(18-3)7-5-9/h4-8H,1-3H3/b11-8-
InChIKeyCPPDNIVLZXKPMJ-FLIBITNWSA-N
MW278.40 g/mol
LogP2.44
Rot. Bonds2

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

(5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2178898) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2178898
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name(5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCSc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
InChIInChI=1S/C13H14N2OS2/c1-14-11(12(16)15(2)13(14)17)8-9-4-6-10(18-3)7-5-9/h4-8H,1-3H3/b11-8-
InChIKeyCPPDNIVLZXKPMJ-FLIBITNWSA-N
XLogP2.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-(4-(methylthio)benzylidene)imidazolidine-2,4-dione
CID 1724463
(Z)-5-(4-(Ethylthio)benzylidene)imidazolidine-2,4-dione
CID 44590756
(5E)-5-{[4-(Methylsulfanyl)phenyl]methylidene}imidazolidine-2,4-dione
CID 715209
5-Benzylidene-3-ethyl-1-methyl-2-thioxo-4-imidazolidinone
CID 2179307
(5Z)-5-benzylidene-3-methyl-2-thioxoimidazolidin-4-one
CID 5415543
(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 839156
(5Z)-5-(4-fluorobenzylidene)-1,3-dimethyl-2-thioxoimidazolidin-4-one
CID 5736916
(5E)-5-benzylidene-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839144
3-Methyl-5-benzylidenethiohydantoin
CID 884208
5-[(4-Ethylsulfanylphenyl)methylidene]imidazolidine-2,4-dione
CID 57347732
(5E)-5-[(4-fluorophenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 897919
5-[(4-Fluorophenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 897920

Frequently Asked Questions

What is the IUPAC name of (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2178898) is (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CSc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1.
What is the InChIKey of (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CPPDNIVLZXKPMJ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-14-11(12(16)15(2)13(14)17)8-9-4-6-10(18-3)7-5-9/h4-8H,1-3H3/b11-8-.
What are the key properties of (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 278.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2178898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).