4,5-dihydrothiadiazol-3-ium

C2H5N2S+ — CID 19831858

IUPAC4,5-dihydrothiadiazol-3-ium
SMILESC1CSN=[NH+]1
InChIInChI=1S/C2H4N2S/c1-2-5-4-3-1/h1-2H2/p+1
InChIKeyWEDKTMOIKOKBSH-UHFFFAOYSA-O
MW89.14 g/mol
LogP-0.82
Rot. Bonds

About 4,5-dihydrothiadiazol-3-ium

4,5-dihydrothiadiazol-3-ium (PubChem CID 19831858) has the molecular formula C2H5N2S+ and a molecular weight of 89.14 g/mol. Its IUPAC name is 4,5-dihydrothiadiazol-3-ium.

Molecular Properties

Compound Name4,5-dihydrothiadiazol-3-ium
PubChem CID19831858
Molecular FormulaC2H5N2S+
Molecular Weight89.14 g/mol
Exact Mass89.02
IUPAC Name4,5-dihydrothiadiazol-3-ium
SMILESC1CSN=[NH+]1
InChIInChI=1S/C2H4N2S/c1-2-5-4-3-1/h1-2H2/p+1
InChIKeyWEDKTMOIKOKBSH-UHFFFAOYSA-O
XLogP-0.82
TPSA26.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.14
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrothiadiazol-3-ium?
The IUPAC name of 4,5-dihydrothiadiazol-3-ium (CID 19831858) is 4,5-dihydrothiadiazol-3-ium.
What is the SMILES notation for 4,5-dihydrothiadiazol-3-ium?
The canonical SMILES for 4,5-dihydrothiadiazol-3-ium is C1CSN=[NH+]1.
What is the InChIKey of 4,5-dihydrothiadiazol-3-ium?
The InChIKey is WEDKTMOIKOKBSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C2H4N2S/c1-2-5-4-3-1/h1-2H2/p+1.
What are the key properties of 4,5-dihydrothiadiazol-3-ium?
4,5-dihydrothiadiazol-3-ium has a molecular weight of 89.14 g/mol, XLogP of -0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrothiadiazol-3-ium is sourced from PubChem (CID 19831858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).