S-ethyl 5-aminothiadiazole-4-carbothioate

C5H7N3OS2 — CID 117214879

IUPACS-ethyl 5-aminothiadiazole-4-carbothioate
SMILESCCSC(=O)c1nnsc1N
InChIInChI=1S/C5H7N3OS2/c1-2-10-5(9)3-4(6)11-8-7-3/h2,6H2,1H3
InChIKeyMGQDBQHVTFPLFL-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.01
Rot. Bonds2

About S-ethyl 5-aminothiadiazole-4-carbothioate

S-ethyl 5-aminothiadiazole-4-carbothioate (PubChem CID 117214879) has the molecular formula C5H7N3OS2 and a molecular weight of 189.26 g/mol. Its IUPAC name is S-ethyl 5-aminothiadiazole-4-carbothioate.

Molecular Properties

Compound NameS-ethyl 5-aminothiadiazole-4-carbothioate
PubChem CID117214879
Molecular FormulaC5H7N3OS2
Molecular Weight189.26 g/mol
Exact Mass189.00
IUPAC NameS-ethyl 5-aminothiadiazole-4-carbothioate
SMILESCCSC(=O)c1nnsc1N
InChIInChI=1S/C5H7N3OS2/c1-2-10-5(9)3-4(6)11-8-7-3/h2,6H2,1H3
InChIKeyMGQDBQHVTFPLFL-UHFFFAOYSA-N
XLogP1.01
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 5-aminothiadiazole-4-carbothioate?
The IUPAC name of S-ethyl 5-aminothiadiazole-4-carbothioate (CID 117214879) is S-ethyl 5-aminothiadiazole-4-carbothioate.
What is the SMILES notation for S-ethyl 5-aminothiadiazole-4-carbothioate?
The canonical SMILES for S-ethyl 5-aminothiadiazole-4-carbothioate is CCSC(=O)c1nnsc1N.
What is the InChIKey of S-ethyl 5-aminothiadiazole-4-carbothioate?
The InChIKey is MGQDBQHVTFPLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS2/c1-2-10-5(9)3-4(6)11-8-7-3/h2,6H2,1H3.
What are the key properties of S-ethyl 5-aminothiadiazole-4-carbothioate?
S-ethyl 5-aminothiadiazole-4-carbothioate has a molecular weight of 189.26 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-aminothiadiazole-4-carbothioate is sourced from PubChem (CID 117214879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).