5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione

C9H8N2S2 — CID 13330411

IUPAC5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H8N2S2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKeyURJNYJWVJQFSHY-UHFFFAOYSA-N
MW208.31 g/mol
LogP3.18
Rot. Bonds1

About 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione

5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 13330411) has the molecular formula C9H8N2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID13330411
Molecular FormulaC9H8N2S2
Molecular Weight208.31 g/mol
Exact Mass208.01
IUPAC Name5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C9H8N2S2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKeyURJNYJWVJQFSHY-UHFFFAOYSA-N
XLogP3.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione (CID 13330411) is 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione is Cc1ccc(-c2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is URJNYJWVJQFSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12).
What are the key properties of 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 208.31 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 13330411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).