5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione

C6H9N5S3 — CID 159804778

IUPAC5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)s1.Cn1cn[nH]c1=S
InChIInChI=1S/C3H5N3S.C3H4N2S2/c1-6-2-4-5-3(6)7;1-2-4-5-3(6)7-2/h2H,1H3,(H,5,7);1H3,(H,5,6)
InChIKeyNKGCIYGWDZWMEG-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.99
Rot. Bonds

About 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione

5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 159804778) has the molecular formula C6H9N5S3 and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID159804778
Molecular FormulaC6H9N5S3
Molecular Weight247.37 g/mol
Exact Mass247.00
IUPAC Name5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)s1.Cn1cn[nH]c1=S
InChIInChI=1S/C3H5N3S.C3H4N2S2/c1-6-2-4-5-3(6)7;1-2-4-5-3(6)7-2/h2H,1H3,(H,5,7);1H3,(H,5,6)
InChIKeyNKGCIYGWDZWMEG-UHFFFAOYSA-N
XLogP1.99
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione (CID 159804778) is 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)s1.Cn1cn[nH]c1=S.
What is the InChIKey of 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NKGCIYGWDZWMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3S.C3H4N2S2/c1-6-2-4-5-3(6)7;1-2-4-5-3(6)7-2/h2H,1H3,(H,5,7);1H3,(H,5,6).
What are the key properties of 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione?
5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 247.37 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3H-1,3,4-thiadiazole-2-thione;4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 159804778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).