2-pentyl-1H-tetrazole-5-thione

C6H12N4S — CID 88624490

IUPAC2-pentyl-1H-tetrazole-5-thione
SMILESCCCCCn1nnc(=S)[nH]1
InChIInChI=1S/C6H12N4S/c1-2-3-4-5-10-8-6(11)7-9-10/h2-5H2,1H3,(H,8,11)
InChIKeyADSCUMCRPPJJSK-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.53
Rot. Bonds4

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

2-pentyl-1H-tetrazole-5-thione (PubChem CID 88624490) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 2-pentyl-1H-tetrazole-5-thione.

Molecular Properties

Compound Name2-pentyl-1H-tetrazole-5-thione
PubChem CID88624490
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name2-pentyl-1H-tetrazole-5-thione
SMILESCCCCCn1nnc(=S)[nH]1
InChIInChI=1S/C6H12N4S/c1-2-3-4-5-10-8-6(11)7-9-10/h2-5H2,1H3,(H,8,11)
InChIKeyADSCUMCRPPJJSK-UHFFFAOYSA-N
XLogP1.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.53
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 2-pentyl-1H-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

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1H-tetrazole-5-thione?
The IUPAC name of 2-pentyl-1H-tetrazole-5-thione (CID 88624490) is 2-pentyl-1H-tetrazole-5-thione.
What is the SMILES notation for 2-pentyl-1H-tetrazole-5-thione?
The canonical SMILES for 2-pentyl-1H-tetrazole-5-thione is CCCCCn1nnc(=S)[nH]1.
What is the InChIKey of 2-pentyl-1H-tetrazole-5-thione?
The InChIKey is ADSCUMCRPPJJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-2-3-4-5-10-8-6(11)7-9-10/h2-5H2,1H3,(H,8,11).
What are the key properties of 2-pentyl-1H-tetrazole-5-thione?
2-pentyl-1H-tetrazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1H-tetrazole-5-thione is sourced from PubChem (CID 88624490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).