1-pentan-2-yl-2H-tetrazole-5-thione

C6H12N4S — CID 20652922

IUPAC1-pentan-2-yl-2H-tetrazole-5-thione
SMILESCCCC(C)n1[nH]nnc1=S
InChIInChI=1S/C6H12N4S/c1-3-4-5(2)10-6(11)7-8-9-10/h5H,3-4H2,1-2H3,(H,7,9,11)
InChIKeyDQIGBGZDHNMEBY-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.70
Rot. Bonds3

About 1-pentan-2-yl-2H-tetrazole-5-thione

1-pentan-2-yl-2H-tetrazole-5-thione (PubChem CID 20652922) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 1-pentan-2-yl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-pentan-2-yl-2H-tetrazole-5-thione
PubChem CID20652922
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name1-pentan-2-yl-2H-tetrazole-5-thione
SMILESCCCC(C)n1[nH]nnc1=S
InChIInChI=1S/C6H12N4S/c1-3-4-5(2)10-6(11)7-8-9-10/h5H,3-4H2,1-2H3,(H,7,9,11)
InChIKeyDQIGBGZDHNMEBY-UHFFFAOYSA-N
XLogP1.70
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1H-1,2,3,4-tetrazole-5-thiol
CID 708462
1-(2-methylpropyl)-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
CID 8902202
1,2-Dihydro-1-(1-methylethyl)-5H-tetrazole-5-thione
CID 7131396
1-Cyclopentyl-1H-tetrazole-5-thiol
CID 729454
1-cyclopropyl-1H-1,2,3,4-tetrazole-5-thiol
CID 7131465
1-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-Butyl-5-mercaptotetrazole
CID 10931710
1-(4-fluorobutyl)-2H-tetrazole-5-thione
CID 130592980
1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione
CID 130677773
1-Hexyl-1,2-dihydro-5H-tetrazole-5-thione
CID 15765993
1-[4-(dimethylamino)butyl]-2H-tetrazole-5-thione
CID 18341691
1-[3-(Dimethylamino)propyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 19868956

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-2H-tetrazole-5-thione?
The IUPAC name of 1-pentan-2-yl-2H-tetrazole-5-thione (CID 20652922) is 1-pentan-2-yl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-pentan-2-yl-2H-tetrazole-5-thione?
The canonical SMILES for 1-pentan-2-yl-2H-tetrazole-5-thione is CCCC(C)n1[nH]nnc1=S.
What is the InChIKey of 1-pentan-2-yl-2H-tetrazole-5-thione?
The InChIKey is DQIGBGZDHNMEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-3-4-5(2)10-6(11)7-8-9-10/h5H,3-4H2,1-2H3,(H,7,9,11).
What are the key properties of 1-pentan-2-yl-2H-tetrazole-5-thione?
1-pentan-2-yl-2H-tetrazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-2H-tetrazole-5-thione is sourced from PubChem (CID 20652922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).