4-aminothiadiazole-5-carbothioic S-acid

C3H3N3OS2 — CID 117214702

IUPAC4-aminothiadiazole-5-carbothioic S-acid
SMILESNc1nnsc1C(=O)S
InChIInChI=1S/C3H3N3OS2/c4-2-1(3(7)8)9-6-5-2/h4H2,(H,7,8)
InChIKeyDIWIJYMVWKMDMG-UHFFFAOYSA-N
MW161.21 g/mol
LogP0.19
Rot. Bonds1

About 4-aminothiadiazole-5-carbothioic S-acid

4-aminothiadiazole-5-carbothioic S-acid (PubChem CID 117214702) has the molecular formula C3H3N3OS2 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4-aminothiadiazole-5-carbothioic S-acid.

Molecular Properties

Compound Name4-aminothiadiazole-5-carbothioic S-acid
PubChem CID117214702
Molecular FormulaC3H3N3OS2
Molecular Weight161.21 g/mol
Exact Mass160.97
IUPAC Name4-aminothiadiazole-5-carbothioic S-acid
SMILESNc1nnsc1C(=O)S
InChIInChI=1S/C3H3N3OS2/c4-2-1(3(7)8)9-6-5-2/h4H2,(H,7,8)
InChIKeyDIWIJYMVWKMDMG-UHFFFAOYSA-N
XLogP0.19
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminothiadiazole-5-carbothioic S-acid?
The IUPAC name of 4-aminothiadiazole-5-carbothioic S-acid (CID 117214702) is 4-aminothiadiazole-5-carbothioic S-acid.
What is the SMILES notation for 4-aminothiadiazole-5-carbothioic S-acid?
The canonical SMILES for 4-aminothiadiazole-5-carbothioic S-acid is Nc1nnsc1C(=O)S.
What is the InChIKey of 4-aminothiadiazole-5-carbothioic S-acid?
The InChIKey is DIWIJYMVWKMDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3OS2/c4-2-1(3(7)8)9-6-5-2/h4H2,(H,7,8).
What are the key properties of 4-aminothiadiazole-5-carbothioic S-acid?
4-aminothiadiazole-5-carbothioic S-acid has a molecular weight of 161.21 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminothiadiazole-5-carbothioic S-acid is sourced from PubChem (CID 117214702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).