2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole

C8H7N4O4S3- — CID 174632639

IUPAC2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole
SMILESNS(=O)(=O)c1nnc(N(c2ccccc2)S(=O)[O-])s1
InChIInChI=1S/C8H8N4O4S3/c9-19(15,16)8-11-10-7(17-8)12(18(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H2,9,15,16)/p-1
InChIKeyYSFNFHZBUQCNEA-UHFFFAOYSA-M
MW319.37 g/mol
LogP0.12
Rot. Bonds4

About 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole

2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole (PubChem CID 174632639) has the molecular formula C8H7N4O4S3- and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole
PubChem CID174632639
Molecular FormulaC8H7N4O4S3-
Molecular Weight319.37 g/mol
Exact Mass318.96
IUPAC Name2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole
SMILESNS(=O)(=O)c1nnc(N(c2ccccc2)S(=O)[O-])s1
InChIInChI=1S/C8H8N4O4S3/c9-19(15,16)8-11-10-7(17-8)12(18(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H2,9,15,16)/p-1
InChIKeyYSFNFHZBUQCNEA-UHFFFAOYSA-M
XLogP0.12
TPSA129.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole?
The IUPAC name of 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole (CID 174632639) is 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole.
What is the SMILES notation for 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole?
The canonical SMILES for 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole is NS(=O)(=O)c1nnc(N(c2ccccc2)S(=O)[O-])s1.
What is the InChIKey of 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole?
The InChIKey is YSFNFHZBUQCNEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N4O4S3/c9-19(15,16)8-11-10-7(17-8)12(18(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H2,9,15,16)/p-1.
What are the key properties of 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole?
2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole has a molecular weight of 319.37 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole is sourced from PubChem (CID 174632639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).