1-benzyl-2H-tetrazole-5-thione

C8H8N4S — CID 926141

IUPAC1-benzyl-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1Cc1ccccc1
InChIInChI=1S/C8H8N4S/c13-8-9-10-11-12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11,13)
InChIKeyKPUKRKAPMFWIBV-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.38
Rot. Bonds2

About 1-benzyl-2H-tetrazole-5-thione

1-benzyl-2H-tetrazole-5-thione (PubChem CID 926141) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 1-benzyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-benzyl-2H-tetrazole-5-thione
PubChem CID926141
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name1-benzyl-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1Cc1ccccc1
InChIInChI=1S/C8H8N4S/c13-8-9-10-11-12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11,13)
InChIKeyKPUKRKAPMFWIBV-UHFFFAOYSA-N
XLogP1.38
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.38
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-benzyl-2H-tetrazole-5-thione?
The IUPAC name of 1-benzyl-2H-tetrazole-5-thione (CID 926141) is 1-benzyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-benzyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-benzyl-2H-tetrazole-5-thione is S=c1nn[nH]n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2H-tetrazole-5-thione?
The InChIKey is KPUKRKAPMFWIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c13-8-9-10-11-12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11,13).
What are the key properties of 1-benzyl-2H-tetrazole-5-thione?
1-benzyl-2H-tetrazole-5-thione has a molecular weight of 192.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2H-tetrazole-5-thione is sourced from PubChem (CID 926141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).