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

C5H12N5S+ — CID 59950415

IUPAC1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione
SMILESC[n+]1nc(=S)n(CCCN)[nH]1
InChIInChI=1S/C5H11N5S/c1-9-7-5(11)10(8-9)4-2-3-6/h2-4,6H2,1H3/p+1
InChIKeyGOEWUNPVAJHXPE-UHFFFAOYSA-O
MW174.25 g/mol
LogP-0.89
Rot. Bonds3

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

1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione (PubChem CID 59950415) has the molecular formula C5H12N5S+ and a molecular weight of 174.25 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione
PubChem CID59950415
Molecular FormulaC5H12N5S+
Molecular Weight174.25 g/mol
Exact Mass174.08
IUPAC Name1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione
SMILESC[n+]1nc(=S)n(CCCN)[nH]1
InChIInChI=1S/C5H11N5S/c1-9-7-5(11)10(8-9)4-2-3-6/h2-4,6H2,1H3/p+1
InChIKeyGOEWUNPVAJHXPE-UHFFFAOYSA-O
XLogP-0.89
TPSA63.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
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-methylpropyl)-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
CID 8902202
1-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-Butyl-5-mercaptotetrazole
CID 10931710
1-(3-aminopropyl)-2H-tetrazole-5-thione
CID 15333026
1-[4-(dimethylamino)butyl]-2H-tetrazole-5-thione
CID 18341691
1-[3-(Dimethylamino)propyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 19868956
1-(4-aminobutyl)-2H-tetrazole-5-thione;hydrochloride
CID 20249415
1-(4-aminobutyl)-2H-tetrazole-5-thione
CID 20249416
1-(6-aminohexyl)-2H-tetrazole-5-thione
CID 20249446
1-Aminoethyl-5-mercaptotetrazole hydrochloride
CID 20380201
1-(1-aminoethyl)-2H-tetrazole-5-thione;hydrobromide
CID 20380208
1-ethyl-2H-tetrazole-5-thione;N-methylmethanamine
CID 22161533

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione?
The IUPAC name of 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione (CID 59950415) is 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione.
What is the SMILES notation for 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione?
The canonical SMILES for 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione is C[n+]1nc(=S)n(CCCN)[nH]1.
What is the InChIKey of 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione?
The InChIKey is GOEWUNPVAJHXPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11N5S/c1-9-7-5(11)10(8-9)4-2-3-6/h2-4,6H2,1H3/p+1.
What are the key properties of 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione?
1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione has a molecular weight of 174.25 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-methyl-2H-tetrazol-3-ium-5-thione is sourced from PubChem (CID 59950415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).