1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione

C10H12N4S — CID 2731964

IUPAC1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione
SMILESCc1cc(C)c(-n2[nH]nnc2=S)c(C)c1
InChIInChI=1S/C10H12N4S/c1-6-4-7(2)9(8(3)5-6)14-10(15)11-12-13-14/h4-5H,1-3H3,(H,11,13,15)
InChIKeyGVQVSLTUYIDGNC-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.25
Rot. Bonds1

About 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione

1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione (PubChem CID 2731964) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione
PubChem CID2731964
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione
SMILESCc1cc(C)c(-n2[nH]nnc2=S)c(C)c1
InChIInChI=1S/C10H12N4S/c1-6-4-7(2)9(8(3)5-6)14-10(15)11-12-13-14/h4-5H,1-3H3,(H,11,13,15)
InChIKeyGVQVSLTUYIDGNC-UHFFFAOYSA-N
XLogP2.25
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.25
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 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione (CID 2731964) is 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione is Cc1cc(C)c(-n2[nH]nnc2=S)c(C)c1.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione?
The InChIKey is GVQVSLTUYIDGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-6-4-7(2)9(8(3)5-6)14-10(15)11-12-13-14/h4-5H,1-3H3,(H,11,13,15).
What are the key properties of 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione?
1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione has a molecular weight of 220.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 2731964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).