1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione

C8H18N5S+ — CID 59950422

IUPAC1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione
SMILESCCN(CC)CCn1[nH][n+](C)nc1=S
InChIInChI=1S/C8H17N5S/c1-4-12(5-2)6-7-13-8(14)9-11(3)10-13/h4-7H2,1-3H3/p+1
InChIKeyHNTUKIKWOMWFBD-UHFFFAOYSA-O
MW216.33 g/mol
LogP0.11
Rot. Bonds5

About 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione

1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione (PubChem CID 59950422) has the molecular formula C8H18N5S+ and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione
PubChem CID59950422
Molecular FormulaC8H18N5S+
Molecular Weight216.33 g/mol
Exact Mass216.13
IUPAC Name1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione
SMILESCCN(CC)CCn1[nH][n+](C)nc1=S
InChIInChI=1S/C8H17N5S/c1-4-12(5-2)6-7-13-8(14)9-11(3)10-13/h4-7H2,1-3H3/p+1
InChIKeyHNTUKIKWOMWFBD-UHFFFAOYSA-O
XLogP0.11
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 50.11
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-(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-[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-[2-(Dipropylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 15051276
1-[3-(diethylamino)propyl]-2H-tetrazole-5-thione
CID 18341684
1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione
CID 18341688
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-[1-(dibutylamino)ethyl]-2H-tetrazole-5-thione
CID 22117036

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione (CID 59950422) is 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione is CCN(CC)CCn1[nH][n+](C)nc1=S.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The InChIKey is HNTUKIKWOMWFBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N5S/c1-4-12(5-2)6-7-13-8(14)9-11(3)10-13/h4-7H2,1-3H3/p+1.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione has a molecular weight of 216.33 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione is sourced from PubChem (CID 59950422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).