1-(1-cyclohexylethyl)-2H-tetrazole-5-thione

C9H16N4S — CID 62406859

IUPAC1-(1-cyclohexylethyl)-2H-tetrazole-5-thione
SMILESCC(C1CCCCC1)n1[nH]nnc1=S
InChIInChI=1S/C9H16N4S/c1-7(8-5-3-2-4-6-8)13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14)
InChIKeyGEZYENGAUQKJMF-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.48
Rot. Bonds2

About 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione

1-(1-cyclohexylethyl)-2H-tetrazole-5-thione (PubChem CID 62406859) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(1-cyclohexylethyl)-2H-tetrazole-5-thione
PubChem CID62406859
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-(1-cyclohexylethyl)-2H-tetrazole-5-thione
SMILESCC(C1CCCCC1)n1[nH]nnc1=S
InChIInChI=1S/C9H16N4S/c1-7(8-5-3-2-4-6-8)13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14)
InChIKeyGEZYENGAUQKJMF-UHFFFAOYSA-N
XLogP2.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.48
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-(1-cyclohexylethyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione (CID 62406859) is 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione is CC(C1CCCCC1)n1[nH]nnc1=S.
What is the InChIKey of 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione?
The InChIKey is GEZYENGAUQKJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7(8-5-3-2-4-6-8)13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14).
What are the key properties of 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione?
1-(1-cyclohexylethyl)-2H-tetrazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylethyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 62406859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).