4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid

C6H9N5O2S2 — CID 4269373

IUPAC4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid
SMILES[H]/N=C(\N)SCCNc1nsnc1C(=O)O
InChIInChI=1S/C6H9N5O2S2/c7-6(8)14-2-1-9-4-3(5(12)13)10-15-11-4/h1-2H2,(H3,7,8)(H,9,11)(H,12,13)
InChIKeyZWPQOBRZVJCBNS-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.27
Rot. Bonds5

About 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid

4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid (PubChem CID 4269373) has the molecular formula C6H9N5O2S2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid
PubChem CID4269373
Molecular FormulaC6H9N5O2S2
Molecular Weight247.30 g/mol
Exact Mass247.02
IUPAC Name4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid
SMILES[H]/N=C(\N)SCCNc1nsnc1C(=O)O
InChIInChI=1S/C6H9N5O2S2/c7-6(8)14-2-1-9-4-3(5(12)13)10-15-11-4/h1-2H2,(H3,7,8)(H,9,11)(H,12,13)
InChIKeyZWPQOBRZVJCBNS-UHFFFAOYSA-N
XLogP0.27
TPSA124.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid?
The IUPAC name of 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid (CID 4269373) is 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid?
The canonical SMILES for 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid is [H]/N=C(\N)SCCNc1nsnc1C(=O)O.
What is the InChIKey of 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid?
The InChIKey is ZWPQOBRZVJCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O2S2/c7-6(8)14-2-1-9-4-3(5(12)13)10-15-11-4/h1-2H2,(H3,7,8)(H,9,11)(H,12,13).
What are the key properties of 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid?
4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamimidoylsulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 4269373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).