3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione

C9H18N5S+ — CID 59950423

IUPAC3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione
SMILESC[n+]1nc(=S)n(CCN2CCCCC2)[nH]1
InChIInChI=1S/C9H17N5S/c1-12-10-9(15)14(11-12)8-7-13-5-3-2-4-6-13/h2-8H2,1H3/p+1
InChIKeyIPVJCAPACATLIS-UHFFFAOYSA-O
MW228.34 g/mol
LogP0.25
Rot. Bonds3

About 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione

3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione (PubChem CID 59950423) has the molecular formula C9H18N5S+ and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione.

Molecular Properties

Compound Name3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione
PubChem CID59950423
Molecular FormulaC9H18N5S+
Molecular Weight228.34 g/mol
Exact Mass228.13
IUPAC Name3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione
SMILESC[n+]1nc(=S)n(CCN2CCCCC2)[nH]1
InChIInChI=1S/C9H17N5S/c1-12-10-9(15)14(11-12)8-7-13-5-3-2-4-6-13/h2-8H2,1H3/p+1
InChIKeyIPVJCAPACATLIS-UHFFFAOYSA-O
XLogP0.25
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methyl-1-piperazinyl)propyl]-1H-tetrazole-5-thiol
CID 12802948
1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione
CID 12802959
1-[2-(4-methyl-1-piperazinyl)ethyl]-1H-tetrazole-5-thiol hydrobromide
CID 12802960
1-[3-(Piperidin-1-yl)propyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 13577137
1-[2-(Dipropylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 15051276
1-(2-piperidin-1-ylethyl)-2H-tetrazole-5-thione
CID 18341672
1-[3-(4-methyl-1-piperazinyl)propyl]-1H-tetrazole-5-thiol.dihydrochloride
CID 20249428
1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
CID 20252207
1-(1-methylpiperidin-4-yl)-2H-tetrazole-5-thione
CID 43373639
1-[2-(dibutylamino)ethyl]-2H-tetrazole-5-thione
CID 53855670
1-[2-(dipropylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione
CID 59950426
1-(1-ethylpiperidin-3-yl)-2H-tetrazole-5-thione
CID 61478158

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione?
The IUPAC name of 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione (CID 59950423) is 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione.
What is the SMILES notation for 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione?
The canonical SMILES for 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione is C[n+]1nc(=S)n(CCN2CCCCC2)[nH]1.
What is the InChIKey of 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione?
The InChIKey is IPVJCAPACATLIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N5S/c1-12-10-9(15)14(11-12)8-7-13-5-3-2-4-6-13/h2-8H2,1H3/p+1.
What are the key properties of 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione?
3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione has a molecular weight of 228.34 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione is sourced from PubChem (CID 59950423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).