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

C5H7N3O2S2 — CID 3496775

IUPAC4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsnc1NCCS
InChIInChI=1S/C5H7N3O2S2/c9-5(10)3-4(6-1-2-11)8-12-7-3/h11H,1-2H2,(H,6,8)(H,9,10)
InChIKeyUOEIIADMQCWMHO-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.58
Rot. Bonds4

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

4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid (PubChem CID 3496775) has the molecular formula C5H7N3O2S2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid
PubChem CID3496775
Molecular FormulaC5H7N3O2S2
Molecular Weight205.26 g/mol
Exact Mass205.00
IUPAC Name4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsnc1NCCS
InChIInChI=1S/C5H7N3O2S2/c9-5(10)3-4(6-1-2-11)8-12-7-3/h11H,1-2H2,(H,6,8)(H,9,10)
InChIKeyUOEIIADMQCWMHO-UHFFFAOYSA-N
XLogP0.58
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid?
The IUPAC name of 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid (CID 3496775) is 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid?
The canonical SMILES for 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid is O=C(O)c1nsnc1NCCS.
What is the InChIKey of 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid?
The InChIKey is UOEIIADMQCWMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S2/c9-5(10)3-4(6-1-2-11)8-12-7-3/h11H,1-2H2,(H,6,8)(H,9,10).
What are the key properties of 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid?
4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylethylamino)-1,2,5-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 3496775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).