1-sulfanylidene-4,5-dihydroimidazol-1-ium

C3H5N2S+ — CID 57030459

IUPAC1-sulfanylidene-4,5-dihydroimidazol-1-ium
SMILESS=[N+]1C=NCC1
InChIInChI=1S/C3H5N2S/c6-5-2-1-4-3-5/h3H,1-2H2/q+1
InChIKeyRHYRYEJYDPWWCL-UHFFFAOYSA-N
MW101.15 g/mol
LogP-0.23
Rot. Bonds

About 1-sulfanylidene-4,5-dihydroimidazol-1-ium

1-sulfanylidene-4,5-dihydroimidazol-1-ium (PubChem CID 57030459) has the molecular formula C3H5N2S+ and a molecular weight of 101.15 g/mol. Its IUPAC name is 1-sulfanylidene-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-sulfanylidene-4,5-dihydroimidazol-1-ium
PubChem CID57030459
Molecular FormulaC3H5N2S+
Molecular Weight101.15 g/mol
Exact Mass101.02
IUPAC Name1-sulfanylidene-4,5-dihydroimidazol-1-ium
SMILESS=[N+]1C=NCC1
InChIInChI=1S/C3H5N2S/c6-5-2-1-4-3-5/h3H,1-2H2/q+1
InChIKeyRHYRYEJYDPWWCL-UHFFFAOYSA-N
XLogP-0.23
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.15
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylidene-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-sulfanylidene-4,5-dihydroimidazol-1-ium (CID 57030459) is 1-sulfanylidene-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-sulfanylidene-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-sulfanylidene-4,5-dihydroimidazol-1-ium is S=[N+]1C=NCC1.
What is the InChIKey of 1-sulfanylidene-4,5-dihydroimidazol-1-ium?
The InChIKey is RHYRYEJYDPWWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N2S/c6-5-2-1-4-3-5/h3H,1-2H2/q+1.
What are the key properties of 1-sulfanylidene-4,5-dihydroimidazol-1-ium?
1-sulfanylidene-4,5-dihydroimidazol-1-ium has a molecular weight of 101.15 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylidene-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 57030459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).