1-(4-methylphenyl)-2H-tetrazole-5-thione

C8H8N4S — CID 963036

IUPAC1-(4-methylphenyl)-2H-tetrazole-5-thione
SMILESCc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C8H8N4S/c1-6-2-4-7(5-3-6)12-8(13)9-10-11-12/h2-5H,1H3,(H,9,11,13)
InChIKeyVBCMZLIIYLERKB-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.63
Rot. Bonds1

About 1-(4-methylphenyl)-2H-tetrazole-5-thione

1-(4-methylphenyl)-2H-tetrazole-5-thione (PubChem CID 963036) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-methylphenyl)-2H-tetrazole-5-thione
PubChem CID963036
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name1-(4-methylphenyl)-2H-tetrazole-5-thione
SMILESCc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C8H8N4S/c1-6-2-4-7(5-3-6)12-8(13)9-10-11-12/h2-5H,1H3,(H,9,11,13)
InChIKeyVBCMZLIIYLERKB-UHFFFAOYSA-N
XLogP1.63
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.63
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-(4-methylphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-methylphenyl)-2H-tetrazole-5-thione (CID 963036) is 1-(4-methylphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-methylphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-methylphenyl)-2H-tetrazole-5-thione is Cc1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2H-tetrazole-5-thione?
The InChIKey is VBCMZLIIYLERKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c1-6-2-4-7(5-3-6)12-8(13)9-10-11-12/h2-5H,1H3,(H,9,11,13).
What are the key properties of 1-(4-methylphenyl)-2H-tetrazole-5-thione?
1-(4-methylphenyl)-2H-tetrazole-5-thione has a molecular weight of 192.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 963036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).