2-sulfanylideneimidazolidine-1-carboxylic acid

C4H6N2O2S — CID 135082035

IUPAC2-sulfanylideneimidazolidine-1-carboxylic acid
SMILESO=C(O)N1CCNC1=S
InChIInChI=1S/C4H6N2O2S/c7-4(8)6-2-1-5-3(6)9/h1-2H2,(H,5,9)(H,7,8)
InChIKeyOVPLJOQIUMBIJT-UHFFFAOYSA-N
MW146.17 g/mol
LogP-0.15
Rot. Bonds

About 2-sulfanylideneimidazolidine-1-carboxylic acid

2-sulfanylideneimidazolidine-1-carboxylic acid (PubChem CID 135082035) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 2-sulfanylideneimidazolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-sulfanylideneimidazolidine-1-carboxylic acid
PubChem CID135082035
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name2-sulfanylideneimidazolidine-1-carboxylic acid
SMILESO=C(O)N1CCNC1=S
InChIInChI=1S/C4H6N2O2S/c7-4(8)6-2-1-5-3(6)9/h1-2H2,(H,5,9)(H,7,8)
InChIKeyOVPLJOQIUMBIJT-UHFFFAOYSA-N
XLogP-0.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-sulfanylideneimidazolidine-1-carboxylic acid?
The IUPAC name of 2-sulfanylideneimidazolidine-1-carboxylic acid (CID 135082035) is 2-sulfanylideneimidazolidine-1-carboxylic acid.
What is the SMILES notation for 2-sulfanylideneimidazolidine-1-carboxylic acid?
The canonical SMILES for 2-sulfanylideneimidazolidine-1-carboxylic acid is O=C(O)N1CCNC1=S.
What is the InChIKey of 2-sulfanylideneimidazolidine-1-carboxylic acid?
The InChIKey is OVPLJOQIUMBIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c7-4(8)6-2-1-5-3(6)9/h1-2H2,(H,5,9)(H,7,8).
What are the key properties of 2-sulfanylideneimidazolidine-1-carboxylic acid?
2-sulfanylideneimidazolidine-1-carboxylic acid has a molecular weight of 146.17 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylideneimidazolidine-1-carboxylic acid is sourced from PubChem (CID 135082035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).