2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate

C12H11N5O2S — CID 53396662

IUPAC2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate
SMILESO.O=C1NC(=S)NC1=Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H9N5OS.H2O/c18-11-10(15-12(19)16-11)5-8-1-3-9(4-2-8)17-7-13-6-14-17;/h1-7H,(H2,15,16,18,19);1H2
InChIKeyJEYIJWFJDFMHHK-UHFFFAOYSA-N
MW289.32 g/mol
LogP-0.21
Rot. Bonds2

About 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate

2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate (PubChem CID 53396662) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate.

Molecular Properties

Compound Name2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate
PubChem CID53396662
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate
SMILESO.O=C1NC(=S)NC1=Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H9N5OS.H2O/c18-11-10(15-12(19)16-11)5-8-1-3-9(4-2-8)17-7-13-6-14-17;/h1-7H,(H2,15,16,18,19);1H2
InChIKeyJEYIJWFJDFMHHK-UHFFFAOYSA-N
XLogP-0.21
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate with MolForge

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Related Compounds

4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 2246952
(5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7081629
5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2829176
(5Z)-5-(furan-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 102387545
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892
5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3834523
1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164804701
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498485
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3001895
2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2892329

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate?
The IUPAC name of 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate (CID 53396662) is 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate.
What is the SMILES notation for 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate?
The canonical SMILES for 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate is O.O=C1NC(=S)NC1=Cc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate?
The InChIKey is JEYIJWFJDFMHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5OS.H2O/c18-11-10(15-12(19)16-11)5-8-1-3-9(4-2-8)17-7-13-6-14-17;/h1-7H,(H2,15,16,18,19);1H2.
What are the key properties of 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate?
2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate has a molecular weight of 289.32 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate is sourced from PubChem (CID 53396662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).