1-sulfanylideneimidazolidin-1-ium-2-one

C3H5N2OS+ — CID 90870367

IUPAC1-sulfanylideneimidazolidin-1-ium-2-one
SMILESO=C1NCC[N+]1=S
InChIInChI=1S/C3H4N2OS/c6-3-4-1-2-5(3)7/h1-2H2/p+1
InChIKeyDXBRALOXJILQEG-UHFFFAOYSA-O
MW117.15 g/mol
LogP-0.55
Rot. Bonds

About 1-sulfanylideneimidazolidin-1-ium-2-one

1-sulfanylideneimidazolidin-1-ium-2-one (PubChem CID 90870367) has the molecular formula C3H5N2OS+ and a molecular weight of 117.15 g/mol. Its IUPAC name is 1-sulfanylideneimidazolidin-1-ium-2-one.

Molecular Properties

Compound Name1-sulfanylideneimidazolidin-1-ium-2-one
PubChem CID90870367
Molecular FormulaC3H5N2OS+
Molecular Weight117.15 g/mol
Exact Mass117.01
IUPAC Name1-sulfanylideneimidazolidin-1-ium-2-one
SMILESO=C1NCC[N+]1=S
InChIInChI=1S/C3H4N2OS/c6-3-4-1-2-5(3)7/h1-2H2/p+1
InChIKeyDXBRALOXJILQEG-UHFFFAOYSA-O
XLogP-0.55
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-sulfanylideneimidazolidin-1-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylideneimidazolidin-1-ium-2-one?
The IUPAC name of 1-sulfanylideneimidazolidin-1-ium-2-one (CID 90870367) is 1-sulfanylideneimidazolidin-1-ium-2-one.
What is the SMILES notation for 1-sulfanylideneimidazolidin-1-ium-2-one?
The canonical SMILES for 1-sulfanylideneimidazolidin-1-ium-2-one is O=C1NCC[N+]1=S.
What is the InChIKey of 1-sulfanylideneimidazolidin-1-ium-2-one?
The InChIKey is DXBRALOXJILQEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N2OS/c6-3-4-1-2-5(3)7/h1-2H2/p+1.
What are the key properties of 1-sulfanylideneimidazolidin-1-ium-2-one?
1-sulfanylideneimidazolidin-1-ium-2-one has a molecular weight of 117.15 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylideneimidazolidin-1-ium-2-one is sourced from PubChem (CID 90870367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).