methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate

C10H13N4O3S2+ — CID 146612994

IUPACmethyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCOS(=O)(=O)CCC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C10H13N4O3S2/c1-17-19(15,16)7-3-6-14-8-9(18-13-14)10-11-4-2-5-12-10/h2,4-5,8H,3,6-7H2,1H3/q+1
InChIKeyFHJZUBYTUAGXEQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.25
Rot. Bonds6

About methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate

methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate (PubChem CID 146612994) has the molecular formula C10H13N4O3S2+ and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate
PubChem CID146612994
Molecular FormulaC10H13N4O3S2+
Molecular Weight301.37 g/mol
Exact Mass301.04
IUPAC Namemethyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate
SMILESCOS(=O)(=O)CCC[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C10H13N4O3S2/c1-17-19(15,16)7-3-6-14-8-9(18-13-14)10-11-4-2-5-12-10/h2,4-5,8H,3,6-7H2,1H3/q+1
InChIKeyFHJZUBYTUAGXEQ-UHFFFAOYSA-N
XLogP0.25
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate 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 methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate?
The IUPAC name of methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate (CID 146612994) is methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate is COS(=O)(=O)CCC[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate?
The InChIKey is FHJZUBYTUAGXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O3S2/c1-17-19(15,16)7-3-6-14-8-9(18-13-14)10-11-4-2-5-12-10/h2,4-5,8H,3,6-7H2,1H3/q+1.
What are the key properties of methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate?
methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 301.37 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonate is sourced from PubChem (CID 146612994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).