1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione

C9H16N4S — CID 61470084

IUPAC1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione
SMILESCCC1CCC(n2[nH]nnc2=S)CC1
InChIInChI=1S/C9H16N4S/c1-2-7-3-5-8(6-4-7)13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14)
InChIKeyHZJISOBBQMUSRO-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.48
Rot. Bonds2

About 1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione

1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione (PubChem CID 61470084) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione
PubChem CID61470084
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione
SMILESCCC1CCC(n2[nH]nnc2=S)CC1
InChIInChI=1S/C9H16N4S/c1-2-7-3-5-8(6-4-7)13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14)
InChIKeyHZJISOBBQMUSRO-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-(4-ethylcyclohexyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione (CID 61470084) is 1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione is CCC1CCC(n2[nH]nnc2=S)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione?
The InChIKey is HZJISOBBQMUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-2-7-3-5-8(6-4-7)13-9(14)10-11-12-13/h7-8H,2-6H2,1H3,(H,10,12,14).
What are the key properties of 1-(4-ethylcyclohexyl)-2H-tetrazole-5-thione?
1-(4-ethylcyclohexyl)-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-(4-ethylcyclohexyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 61470084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).