(5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C15H19N4OS+ — CID 7081629

IUPAC(5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC[NH+]1CCN(c2ccc(/C=C3/NC(=S)NC3=O)cc2)CC1
InChIInChI=1S/C15H18N4OS/c1-18-6-8-19(9-7-18)12-4-2-11(3-5-12)10-13-14(20)17-15(21)16-13/h2-5,10H,6-9H2,1H3,(H2,16,17,20,21)/p+1/b13-10+
InChIKeyORMOWGZHDHMYSF-JLHYYAGUSA-O
MW303.41 g/mol
LogP-0.63
Rot. Bonds2

About (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 7081629) has the molecular formula C15H19N4OS+ and a molecular weight of 303.41 g/mol. Its IUPAC name is (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID7081629
Molecular FormulaC15H19N4OS+
Molecular Weight303.41 g/mol
Exact Mass303.13
IUPAC Name(5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC[NH+]1CCN(c2ccc(/C=C3/NC(=S)NC3=O)cc2)CC1
InChIInChI=1S/C15H18N4OS/c1-18-6-8-19(9-7-18)12-4-2-11(3-5-12)10-13-14(20)17-15(21)16-13/h2-5,10H,6-9H2,1H3,(H2,16,17,20,21)/p+1/b13-10+
InChIKeyORMOWGZHDHMYSF-JLHYYAGUSA-O
XLogP-0.63
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 7081629) is (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is C[NH+]1CCN(c2ccc(/C=C3/NC(=S)NC3=O)cc2)CC1.
What is the InChIKey of (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ORMOWGZHDHMYSF-JLHYYAGUSA-O. The full InChI is InChI=1S/C15H18N4OS/c1-18-6-8-19(9-7-18)12-4-2-11(3-5-12)10-13-14(20)17-15(21)16-13/h2-5,10H,6-9H2,1H3,(H2,16,17,20,21)/p+1/b13-10+.
What are the key properties of (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 303.41 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 7081629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).