1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione

C9H19N5S — CID 18341688

IUPAC1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione
SMILESCCN(CC)CCCCn1[nH]nnc1=S
InChIInChI=1S/C9H19N5S/c1-3-13(4-2)7-5-6-8-14-9(15)10-11-12-14/h3-8H2,1-2H3,(H,10,12,15)
InChIKeyQOHATFPDXFIUAG-UHFFFAOYSA-N
MW229.35 g/mol
LogP1.46
Rot. Bonds7

About 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione

1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione (PubChem CID 18341688) has the molecular formula C9H19N5S and a molecular weight of 229.35 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione
PubChem CID18341688
Molecular FormulaC9H19N5S
Molecular Weight229.35 g/mol
Exact Mass229.14
IUPAC Name1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione
SMILESCCN(CC)CCCCn1[nH]nnc1=S
InChIInChI=1S/C9H19N5S/c1-3-13(4-2)7-5-6-8-14-9(15)10-11-12-14/h3-8H2,1-2H3,(H,10,12,15)
InChIKeyQOHATFPDXFIUAG-UHFFFAOYSA-N
XLogP1.46
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-Butyl-5-mercaptotetrazole
CID 10931710
1-heptyl-2H-tetrazole-5-thione
CID 12904017
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-(dimethylamino)butyl]-2H-tetrazole-5-thione
CID 18341691
1-[3-(Dimethylamino)propyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 19868956
1-Pentyl-1H-tetrazole-5-thiol
CID 21315136
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-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione
CID 59950417

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione (CID 18341688) is 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione is CCN(CC)CCCCn1[nH]nnc1=S.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione?
The InChIKey is QOHATFPDXFIUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5S/c1-3-13(4-2)7-5-6-8-14-9(15)10-11-12-14/h3-8H2,1-2H3,(H,10,12,15).
What are the key properties of 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione?
1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione has a molecular weight of 229.35 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 18341688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).