1-heptyl-2H-tetrazole-5-thione

C8H16N4S — CID 12904017

IUPAC1-heptyl-2H-tetrazole-5-thione
SMILESCCCCCCCn1[nH]nnc1=S
InChIInChI=1S/C8H16N4S/c1-2-3-4-5-6-7-12-8(13)9-10-11-12/h2-7H2,1H3,(H,9,11,13)
InChIKeyHMPORNPWSFXBNS-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.31
Rot. Bonds6

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

1-heptyl-2H-tetrazole-5-thione (PubChem CID 12904017) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-heptyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-heptyl-2H-tetrazole-5-thione
PubChem CID12904017
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name1-heptyl-2H-tetrazole-5-thione
SMILESCCCCCCCn1[nH]nnc1=S
InChIInChI=1S/C8H16N4S/c1-2-3-4-5-6-7-12-8(13)9-10-11-12/h2-7H2,1H3,(H,9,11,13)
InChIKeyHMPORNPWSFXBNS-UHFFFAOYSA-N
XLogP2.31
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.31
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'}

Analyze 1-heptyl-2H-tetrazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclooctyl-2H-tetrazole-5-thione
CID 8831773
1-octyl-5-mercapto-1H-tetrazole
CID 18552320
1-Octyl-5-mercaptotetrazolesodiumsalt
CID 69955370
1-Butyl-5-mercaptotetrazole
CID 10931710
Sodium 4-octyl-5-sulfanylidene-4,5-dihydrotetrazol-1-ide
CID 165359856
1-Hexyl-1,2-dihydro-5H-tetrazole-5-thione
CID 15765993
1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione
CID 18341688
1-octadecyl-2H-tetrazole-5-thione
CID 20161127
1-tetradecyl-2H-tetrazole-5-thione
CID 20161128
1-(2-ethylhexyl)-2H-tetrazole-5-thione
CID 20780722
1-decyl-2H-tetrazole-5-thione
CID 21136922
1-Pentyl-1H-tetrazole-5-thiol
CID 21315136

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2H-tetrazole-5-thione?
The IUPAC name of 1-heptyl-2H-tetrazole-5-thione (CID 12904017) is 1-heptyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-heptyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-heptyl-2H-tetrazole-5-thione is CCCCCCCn1[nH]nnc1=S.
What is the InChIKey of 1-heptyl-2H-tetrazole-5-thione?
The InChIKey is HMPORNPWSFXBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-2-3-4-5-6-7-12-8(13)9-10-11-12/h2-7H2,1H3,(H,9,11,13).
What are the key properties of 1-heptyl-2H-tetrazole-5-thione?
1-heptyl-2H-tetrazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2H-tetrazole-5-thione is sourced from PubChem (CID 12904017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).