(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C13H14N2OS — CID 17278268

IUPAC(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(C)cc2)NC1=S
InChIInChI=1S/C13H14N2OS/c1-3-15-12(16)11(14-13(15)17)8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,14,17)/b11-8-
InChIKeyMACHTIJSKHINIC-FLIBITNWSA-N
MW246.34 g/mol
LogP2.07
Rot. Bonds2

About (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 17278268) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID17278268
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(C)cc2)NC1=S
InChIInChI=1S/C13H14N2OS/c1-3-15-12(16)11(14-13(15)17)8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,14,17)/b11-8-
InChIKeyMACHTIJSKHINIC-FLIBITNWSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.07
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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Related Compounds

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 17123867
(5E)-3-(3-methoxypropyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547255
methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 804620
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)imidazolidin-4-one
CID 156538242
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014997
(5Z)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17265718
(5E)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546133
3-ethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 891186
(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17276809
4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
CID 17403474

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 17278268) is (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(C)cc2)NC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MACHTIJSKHINIC-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-3-15-12(16)11(14-13(15)17)8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,14,17)/b11-8-.
What are the key properties of (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 246.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17278268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).