3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione

C3H4N2S3 — CID 2733095

IUPAC3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione
SMILESCSc1nc(=S)s[nH]1
InChIInChI=1S/C3H4N2S3/c1-7-2-4-3(6)8-5-2/h1H3,(H,4,5,6)
InChIKeyUCNLRHTYRUUSGJ-UHFFFAOYSA-N
MW164.28 g/mol
LogP1.92
Rot. Bonds1

About 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione

3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione (PubChem CID 2733095) has the molecular formula C3H4N2S3 and a molecular weight of 164.28 g/mol. Its IUPAC name is 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione.

Molecular Properties

Compound Name3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione
PubChem CID2733095
Molecular FormulaC3H4N2S3
Molecular Weight164.28 g/mol
Exact Mass163.95
IUPAC Name3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione
SMILESCSc1nc(=S)s[nH]1
InChIInChI=1S/C3H4N2S3/c1-7-2-4-3(6)8-5-2/h1H3,(H,4,5,6)
InChIKeyUCNLRHTYRUUSGJ-UHFFFAOYSA-N
XLogP1.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione?
The IUPAC name of 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione (CID 2733095) is 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione.
What is the SMILES notation for 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione?
The canonical SMILES for 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione is CSc1nc(=S)s[nH]1.
What is the InChIKey of 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione?
The InChIKey is UCNLRHTYRUUSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2S3/c1-7-2-4-3(6)8-5-2/h1H3,(H,4,5,6).
What are the key properties of 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione?
3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione has a molecular weight of 164.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2H-1,2,4-thiadiazole-5-thione is sourced from PubChem (CID 2733095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).