1-cyclohexyl-2H-tetrazol-4-ium-5-thione

C7H13N4S+ — CID 151997357

IUPAC1-cyclohexyl-2H-tetrazol-4-ium-5-thione
SMILESS=c1[nH+]n[nH]n1C1CCCCC1
InChIInChI=1S/C7H12N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,10,12)/p+1
InChIKeyUFYPTOJTJONMJG-UHFFFAOYSA-O
MW185.28 g/mol
LogP1.26
Rot. Bonds1

About 1-cyclohexyl-2H-tetrazol-4-ium-5-thione

1-cyclohexyl-2H-tetrazol-4-ium-5-thione (PubChem CID 151997357) has the molecular formula C7H13N4S+ and a molecular weight of 185.28 g/mol. Its IUPAC name is 1-cyclohexyl-2H-tetrazol-4-ium-5-thione.

Molecular Properties

Compound Name1-cyclohexyl-2H-tetrazol-4-ium-5-thione
PubChem CID151997357
Molecular FormulaC7H13N4S+
Molecular Weight185.28 g/mol
Exact Mass185.09
IUPAC Name1-cyclohexyl-2H-tetrazol-4-ium-5-thione
SMILESS=c1[nH+]n[nH]n1C1CCCCC1
InChIInChI=1S/C7H12N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,10,12)/p+1
InChIKeyUFYPTOJTJONMJG-UHFFFAOYSA-O
XLogP1.26
TPSA47.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclohexyl-2H-tetrazol-4-ium-5-thione?
The IUPAC name of 1-cyclohexyl-2H-tetrazol-4-ium-5-thione (CID 151997357) is 1-cyclohexyl-2H-tetrazol-4-ium-5-thione.
What is the SMILES notation for 1-cyclohexyl-2H-tetrazol-4-ium-5-thione?
The canonical SMILES for 1-cyclohexyl-2H-tetrazol-4-ium-5-thione is S=c1[nH+]n[nH]n1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2H-tetrazol-4-ium-5-thione?
The InChIKey is UFYPTOJTJONMJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,10,12)/p+1.
What are the key properties of 1-cyclohexyl-2H-tetrazol-4-ium-5-thione?
1-cyclohexyl-2H-tetrazol-4-ium-5-thione has a molecular weight of 185.28 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2H-tetrazol-4-ium-5-thione is sourced from PubChem (CID 151997357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).