1-hexyl-2H-tetrazole-5-thione

C7H14N4S — CID 15765993

IUPAC1-hexyl-2H-tetrazole-5-thione
SMILESCCCCCCn1[nH]nnc1=S
InChIInChI=1S/C7H14N4S/c1-2-3-4-5-6-11-7(12)8-9-10-11/h2-6H2,1H3,(H,8,10,12)
InChIKeyIKDSKNZIRJDHFL-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.92
Rot. Bonds5

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

1-hexyl-2H-tetrazole-5-thione (PubChem CID 15765993) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-hexyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-hexyl-2H-tetrazole-5-thione
PubChem CID15765993
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name1-hexyl-2H-tetrazole-5-thione
SMILESCCCCCCn1[nH]nnc1=S
InChIInChI=1S/C7H14N4S/c1-2-3-4-5-6-11-7(12)8-9-10-11/h2-6H2,1H3,(H,8,10,12)
InChIKeyIKDSKNZIRJDHFL-UHFFFAOYSA-N
XLogP1.92
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-1H-1,2,3,4-tetrazole-5-thiol
CID 708462
1-(2-methylpropyl)-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
CID 8902202
1-Cyclopentyl-1H-tetrazole-5-thiol
CID 729454
1-octyl-5-mercapto-1H-tetrazole
CID 18552320
1-Octyl-5-mercaptotetrazolesodiumsalt
CID 69955370
1-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-Butyl-5-mercaptotetrazole
CID 10931710
1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione
CID 115520989
1-(4-fluorobutyl)-2H-tetrazole-5-thione
CID 130592980
1-heptyl-2H-tetrazole-5-thione
CID 12904017
1-[4-(dimethylamino)butyl]-2H-tetrazole-5-thione
CID 18341691
1-[3-(Dimethylamino)propyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 19868956

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2H-tetrazole-5-thione?
The IUPAC name of 1-hexyl-2H-tetrazole-5-thione (CID 15765993) is 1-hexyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-hexyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-hexyl-2H-tetrazole-5-thione is CCCCCCn1[nH]nnc1=S.
What is the InChIKey of 1-hexyl-2H-tetrazole-5-thione?
The InChIKey is IKDSKNZIRJDHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-2-3-4-5-6-11-7(12)8-9-10-11/h2-6H2,1H3,(H,8,10,12).
What are the key properties of 1-hexyl-2H-tetrazole-5-thione?
1-hexyl-2H-tetrazole-5-thione has a molecular weight of 186.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2H-tetrazole-5-thione is sourced from PubChem (CID 15765993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).