1-tert-butyl-2H-tetrazole-5-thione

C5H10N4S — CID 2729625

IUPAC1-tert-butyl-2H-tetrazole-5-thione
SMILESCC(C)(C)n1[nH]nnc1=S
InChIInChI=1S/C5H10N4S/c1-5(2,3)9-4(10)6-7-8-9/h1-3H3,(H,6,8,10)
InChIKeyTYVQFMFAGGWJLV-UHFFFAOYSA-N
MW158.23 g/mol
LogP1.09
Rot. Bonds

About 1-tert-butyl-2H-tetrazole-5-thione

1-tert-butyl-2H-tetrazole-5-thione (PubChem CID 2729625) has the molecular formula C5H10N4S and a molecular weight of 158.23 g/mol. Its IUPAC name is 1-tert-butyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-tert-butyl-2H-tetrazole-5-thione
PubChem CID2729625
Molecular FormulaC5H10N4S
Molecular Weight158.23 g/mol
Exact Mass158.06
IUPAC Name1-tert-butyl-2H-tetrazole-5-thione
SMILESCC(C)(C)n1[nH]nnc1=S
InChIInChI=1S/C5H10N4S/c1-5(2,3)9-4(10)6-7-8-9/h1-3H3,(H,6,8,10)
InChIKeyTYVQFMFAGGWJLV-UHFFFAOYSA-N
XLogP1.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 51.09
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-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione
CID 130909340
1-(2-methylbutan-2-yl)-2H-tetrazole-5-thione
CID 19938992
1-tert-butyl-2H-tetrazole-5-thione;hydrochloride
CID 22152580
CID 141382472
CID 141382472
1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione
CID 166761780
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
3-tert-butyl-1-ethyl-2H-tetrazol-3-ium-5-thione
CID 129767642
1-(1-ethylcyclopropyl)-2H-tetrazole-5-thione
CID 130921367

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2H-tetrazole-5-thione?
The IUPAC name of 1-tert-butyl-2H-tetrazole-5-thione (CID 2729625) is 1-tert-butyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-tert-butyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-tert-butyl-2H-tetrazole-5-thione is CC(C)(C)n1[nH]nnc1=S.
What is the InChIKey of 1-tert-butyl-2H-tetrazole-5-thione?
The InChIKey is TYVQFMFAGGWJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4S/c1-5(2,3)9-4(10)6-7-8-9/h1-3H3,(H,6,8,10).
What are the key properties of 1-tert-butyl-2H-tetrazole-5-thione?
1-tert-butyl-2H-tetrazole-5-thione has a molecular weight of 158.23 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2H-tetrazole-5-thione is sourced from PubChem (CID 2729625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).