1-(4-fluorobutyl)-2H-tetrazole-5-thione

C5H9FN4S — CID 130592980

IUPAC1-(4-fluorobutyl)-2H-tetrazole-5-thione
SMILESFCCCCn1[nH]nnc1=S
InChIInChI=1S/C5H9FN4S/c6-3-1-2-4-10-5(11)7-8-9-10/h1-4H2,(H,7,9,11)
InChIKeyBQXDCXGSUKXAQY-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.09
Rot. Bonds4

About 1-(4-fluorobutyl)-2H-tetrazole-5-thione

1-(4-fluorobutyl)-2H-tetrazole-5-thione (PubChem CID 130592980) has the molecular formula C5H9FN4S and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(4-fluorobutyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-fluorobutyl)-2H-tetrazole-5-thione
PubChem CID130592980
Molecular FormulaC5H9FN4S
Molecular Weight176.22 g/mol
Exact Mass176.05
IUPAC Name1-(4-fluorobutyl)-2H-tetrazole-5-thione
SMILESFCCCCn1[nH]nnc1=S
InChIInChI=1S/C5H9FN4S/c6-3-1-2-4-10-5(11)7-8-9-10/h1-4H2,(H,7,9,11)
InChIKeyBQXDCXGSUKXAQY-UHFFFAOYSA-N
XLogP1.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
Iodobutyl-sulfanyltetrazole
CID 132427253
1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione
CID 63226693
1-(2,2,3,3-tetrafluoropropyl)-2H-tetrazole-5-thione
CID 106290492
1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione
CID 115520988
1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione
CID 115520989
1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione
CID 130677773
1-(3-Fluoropropyl)-2,5-dihydrotetrazole
CID 174531706
1-Hexyl-1,2-dihydro-5H-tetrazole-5-thione
CID 15765993
1-[4-(dimethylamino)butyl]-2H-tetrazole-5-thione
CID 18341691
1-(4-aminobutyl)-2H-tetrazole-5-thione;hydrochloride
CID 20249415

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobutyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-fluorobutyl)-2H-tetrazole-5-thione (CID 130592980) is 1-(4-fluorobutyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-fluorobutyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-fluorobutyl)-2H-tetrazole-5-thione is FCCCCn1[nH]nnc1=S.
What is the InChIKey of 1-(4-fluorobutyl)-2H-tetrazole-5-thione?
The InChIKey is BQXDCXGSUKXAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FN4S/c6-3-1-2-4-10-5(11)7-8-9-10/h1-4H2,(H,7,9,11).
What are the key properties of 1-(4-fluorobutyl)-2H-tetrazole-5-thione?
1-(4-fluorobutyl)-2H-tetrazole-5-thione has a molecular weight of 176.22 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobutyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 130592980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).