1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione

C8H16N4S — CID 130636868

IUPAC1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione
SMILESCC(C)(C)C(C)(C)n1[nH]nnc1=S
InChIInChI=1S/C8H16N4S/c1-7(2,3)8(4,5)12-6(13)9-10-11-12/h1-5H3,(H,9,11,13)
InChIKeyMKPDYFVCZVQNDK-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.12
Rot. Bonds1

About 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione

1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione (PubChem CID 130636868) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione
PubChem CID130636868
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione
SMILESCC(C)(C)C(C)(C)n1[nH]nnc1=S
InChIInChI=1S/C8H16N4S/c1-7(2,3)8(4,5)12-6(13)9-10-11-12/h1-5H3,(H,9,11,13)
InChIKeyMKPDYFVCZVQNDK-UHFFFAOYSA-N
XLogP2.12
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.12
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-(2-methylbutan-2-yl)-2H-tetrazole-5-thione
CID 19938992
1-(2,4,4-trimethylpentan-2-yl)-2H-tetrazole-5-thione
CID 61666913
1-(3-ethylpentan-3-yl)-2H-tetrazole-5-thione
CID 65039042

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione (CID 130636868) is 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione is CC(C)(C)C(C)(C)n1[nH]nnc1=S.
What is the InChIKey of 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is MKPDYFVCZVQNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-7(2,3)8(4,5)12-6(13)9-10-11-12/h1-5H3,(H,9,11,13).
What are the key properties of 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione?
1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trimethylbutan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 130636868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).