3-methyl-1,2,4-thiadiazole-5-carbothialdehyde

C4H4N2S2 — CID 173367533

IUPAC3-methyl-1,2,4-thiadiazole-5-carbothialdehyde
SMILESCc1nsc(C=S)n1
InChIInChI=1S/C4H4N2S2/c1-3-5-4(2-7)8-6-3/h2H,1H3
InChIKeySOSFEENVHVYIJB-UHFFFAOYSA-N
MW144.22 g/mol
LogP1.19
Rot. Bonds1

About 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde

3-methyl-1,2,4-thiadiazole-5-carbothialdehyde (PubChem CID 173367533) has the molecular formula C4H4N2S2 and a molecular weight of 144.22 g/mol. Its IUPAC name is 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde.

Molecular Properties

Compound Name3-methyl-1,2,4-thiadiazole-5-carbothialdehyde
PubChem CID173367533
Molecular FormulaC4H4N2S2
Molecular Weight144.22 g/mol
Exact Mass143.98
IUPAC Name3-methyl-1,2,4-thiadiazole-5-carbothialdehyde
SMILESCc1nsc(C=S)n1
InChIInChI=1S/C4H4N2S2/c1-3-5-4(2-7)8-6-3/h2H,1H3
InChIKeySOSFEENVHVYIJB-UHFFFAOYSA-N
XLogP1.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde?
The IUPAC name of 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde (CID 173367533) is 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde.
What is the SMILES notation for 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde?
The canonical SMILES for 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde is Cc1nsc(C=S)n1.
What is the InChIKey of 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde?
The InChIKey is SOSFEENVHVYIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S2/c1-3-5-4(2-7)8-6-3/h2H,1H3.
What are the key properties of 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde?
3-methyl-1,2,4-thiadiazole-5-carbothialdehyde has a molecular weight of 144.22 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4-thiadiazole-5-carbothialdehyde is sourced from PubChem (CID 173367533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).