3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one

C9H12N4OS — CID 2726661

IUPAC3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCCn1ccnc1
InChIInChI=1S/C9H12N4OS/c14-8-6-11-9(15)13(8)4-1-3-12-5-2-10-7-12/h2,5,7H,1,3-4,6H2,(H,11,15)
InChIKeyIMPHTMIOYCILIV-UHFFFAOYSA-N
MW224.29 g/mol
LogP-0.01
Rot. Bonds4

About 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one

3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 2726661) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID2726661
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1CCCn1ccnc1
InChIInChI=1S/C9H12N4OS/c14-8-6-11-9(15)13(8)4-1-3-12-5-2-10-7-12/h2,5,7H,1,3-4,6H2,(H,11,15)
InChIKeyIMPHTMIOYCILIV-UHFFFAOYSA-N
XLogP-0.01
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 2726661) is 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one is O=C1CNC(=S)N1CCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IMPHTMIOYCILIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c14-8-6-11-9(15)13(8)4-1-3-12-5-2-10-7-12/h2,5,7H,1,3-4,6H2,(H,11,15).
What are the key properties of 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one?
3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 224.29 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2726661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).