1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione

C6H12N4S — CID 19938992

IUPAC1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione
SMILESCCC(C)(C)n1[nH]nnc1=S
InChIInChI=1S/C6H12N4S/c1-4-6(2,3)10-5(11)7-8-9-10/h4H2,1-3H3,(H,7,9,11)
InChIKeySXHAJEVDABIDSB-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.48
Rot. Bonds2

About 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione

1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione (PubChem CID 19938992) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione
PubChem CID19938992
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione
SMILESCCC(C)(C)n1[nH]nnc1=S
InChIInChI=1S/C6H12N4S/c1-4-6(2,3)10-5(11)7-8-9-10/h4H2,1-3H3,(H,7,9,11)
InChIKeySXHAJEVDABIDSB-UHFFFAOYSA-N
XLogP1.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.48
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-tert-butyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
CID 2729625
1-tert-butyl-2H-tetrazole-5-thione;hydrochloride
CID 22152580
1-(3-ethylpentan-3-yl)-2H-tetrazole-5-thione
CID 65039042
1-(3-methylpentan-3-yl)-2H-tetrazole-5-thione
CID 106328900
1-(2-methylpentan-2-yl)-2H-tetrazole-5-thione
CID 116081378
1-(1-methylcyclopropyl)-2H-tetrazole-5-thione
CID 116192650
1-(1-methylcyclobutyl)-2H-tetrazole-5-thione
CID 116192651
1-(1-ethylcyclobutyl)-2H-tetrazole-5-thione
CID 116215598
3-tert-butyl-1-ethyl-2H-tetrazol-3-ium-5-thione
CID 129767642
1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione
CID 130636868
1-(1-ethylcyclopropyl)-2H-tetrazole-5-thione
CID 130921367
1-(1-propylcyclopropyl)-2H-tetrazole-5-thione
CID 131025866

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione (CID 19938992) is 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione is CCC(C)(C)n1[nH]nnc1=S.
What is the InChIKey of 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is SXHAJEVDABIDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-4-6(2,3)10-5(11)7-8-9-10/h4H2,1-3H3,(H,7,9,11).
What are the key properties of 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione?
1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 19938992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).