O-methyl thiadiazole-4-carbothioate

C4H4N2OS2 — CID 174491463

IUPACO-methyl thiadiazole-4-carbothioate
SMILESCOC(=S)c1csnn1
InChIInChI=1S/C4H4N2OS2/c1-7-4(8)3-2-9-6-5-3/h2H,1H3
InChIKeyDHFRECNOUFXZDE-UHFFFAOYSA-N
MW160.22 g/mol
LogP0.86
Rot. Bonds1

About O-methyl thiadiazole-4-carbothioate

O-methyl thiadiazole-4-carbothioate (PubChem CID 174491463) has the molecular formula C4H4N2OS2 and a molecular weight of 160.22 g/mol. Its IUPAC name is O-methyl thiadiazole-4-carbothioate.

Molecular Properties

Compound NameO-methyl thiadiazole-4-carbothioate
PubChem CID174491463
Molecular FormulaC4H4N2OS2
Molecular Weight160.22 g/mol
Exact Mass159.98
IUPAC NameO-methyl thiadiazole-4-carbothioate
SMILESCOC(=S)c1csnn1
InChIInChI=1S/C4H4N2OS2/c1-7-4(8)3-2-9-6-5-3/h2H,1H3
InChIKeyDHFRECNOUFXZDE-UHFFFAOYSA-N
XLogP0.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-methyl thiadiazole-4-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-methyl thiadiazole-4-carbothioate?
The IUPAC name of O-methyl thiadiazole-4-carbothioate (CID 174491463) is O-methyl thiadiazole-4-carbothioate.
What is the SMILES notation for O-methyl thiadiazole-4-carbothioate?
The canonical SMILES for O-methyl thiadiazole-4-carbothioate is COC(=S)c1csnn1.
What is the InChIKey of O-methyl thiadiazole-4-carbothioate?
The InChIKey is DHFRECNOUFXZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS2/c1-7-4(8)3-2-9-6-5-3/h2H,1H3.
What are the key properties of O-methyl thiadiazole-4-carbothioate?
O-methyl thiadiazole-4-carbothioate has a molecular weight of 160.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl thiadiazole-4-carbothioate is sourced from PubChem (CID 174491463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).