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

C9H20N5S+ — CID 59950417

IUPAC1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione
SMILESCCN(CC)CCCn1[nH][n+](C)nc1=S
InChIInChI=1S/C9H19N5S/c1-4-13(5-2)7-6-8-14-9(15)10-12(3)11-14/h4-8H2,1-3H3/p+1
InChIKeyIWJYVRAZVGNNCG-UHFFFAOYSA-O
MW230.36 g/mol
LogP0.50
Rot. Bonds6

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

1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione (PubChem CID 59950417) has the molecular formula C9H20N5S+ and a molecular weight of 230.36 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione
PubChem CID59950417
Molecular FormulaC9H20N5S+
Molecular Weight230.36 g/mol
Exact Mass230.14
IUPAC Name1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione
SMILESCCN(CC)CCCn1[nH][n+](C)nc1=S
InChIInChI=1S/C9H19N5S/c1-4-13(5-2)7-6-8-14-9(15)10-12(3)11-14/h4-8H2,1-3H3/p+1
InChIKeyIWJYVRAZVGNNCG-UHFFFAOYSA-O
XLogP0.50
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 50.50
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'}

Analyze 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-Butyl-5-mercaptotetrazole
CID 10931710
1-[3-(4-methyl-1-piperazinyl)propyl]-1H-tetrazole-5-thiol
CID 12802948
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
1-[4-(dimethylamino)butyl]-2H-tetrazole-5-thione
CID 18341691
1-[3-(Dimethylamino)propyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 19868956
1-[1-(dibutylamino)ethyl]-2H-tetrazole-5-thione
CID 22117036
1-[1-(diethylamino)ethyl]-2H-tetrazole-5-thione
CID 23440554
1-[2-(dibutylamino)ethyl]-2H-tetrazole-5-thione
CID 53855670
1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione
CID 59950422

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione (CID 59950417) is 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione is CCN(CC)CCCn1[nH][n+](C)nc1=S.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The InChIKey is IWJYVRAZVGNNCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N5S/c1-4-13(5-2)7-6-8-14-9(15)10-12(3)11-14/h4-8H2,1-3H3/p+1.
What are the key properties of 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione has a molecular weight of 230.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione is sourced from PubChem (CID 59950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).