trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium

C7H17N5S+2 — CID 59950419

IUPACtrimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium
SMILESC[n+]1nc(=S)n(CC[N+](C)(C)C)[nH]1
InChIInChI=1S/C7H16N5S/c1-10-8-7(13)11(9-10)5-6-12(2,3)4/h5-6H2,1-4H3/q+1/p+1
InChIKeyCZVAZFANODJAJF-UHFFFAOYSA-O
MW203.31 g/mol
LogP-0.53
Rot. Bonds3

About trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium

trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium (PubChem CID 59950419) has the molecular formula C7H17N5S+2 and a molecular weight of 203.31 g/mol. Its IUPAC name is trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium
PubChem CID59950419
Molecular FormulaC7H17N5S+2
Molecular Weight203.31 g/mol
Exact Mass203.12
IUPAC Nametrimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium
SMILESC[n+]1nc(=S)n(CC[N+](C)(C)C)[nH]1
InChIInChI=1S/C7H16N5S/c1-10-8-7(13)11(9-10)5-6-12(2,3)4/h5-6H2,1-4H3/q+1/p+1
InChIKeyCZVAZFANODJAJF-UHFFFAOYSA-O
XLogP-0.53
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-(dimethylamino)ethyl)-1,2-dihydro-5H-tetrazole-5-thione
CID 3017268
1-[2-(Diethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 15051277
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-[2-(Dipropylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 15051276
1-[1-(dimethylamino)ethyl]-2H-tetrazole-5-thione
CID 18317168
trimethyl-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]azanium
CID 18341861
trimethyl-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]azanium chloride
CID 20086030
1-[2-[ethyl(methyl)amino]ethyl]-2H-tetrazole-5-thione
CID 20816741
1-(2-dimethylaminoethyl)-5-mercapto-1H-tetrazole hydrochloride
CID 22152582
1-[1-(diethylamino)ethyl]-2H-tetrazole-5-thione
CID 23440554
1-[2-(dibutylamino)ethyl]-2H-tetrazole-5-thione
CID 53855670

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium?
The IUPAC name of trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium (CID 59950419) is trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium is C[n+]1nc(=S)n(CC[N+](C)(C)C)[nH]1.
What is the InChIKey of trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium?
The InChIKey is CZVAZFANODJAJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N5S/c1-10-8-7(13)11(9-10)5-6-12(2,3)4/h5-6H2,1-4H3/q+1/p+1.
What are the key properties of trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium?
trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium has a molecular weight of 203.31 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium is sourced from PubChem (CID 59950419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).