1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione

C8H16N4S — CID 63837317

IUPAC1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione
SMILESCCC(CC)C(C)n1[nH]nnc1=S
InChIInChI=1S/C8H16N4S/c1-4-7(5-2)6(3)12-8(13)9-10-11-12/h6-7H,4-5H2,1-3H3,(H,9,11,13)
InChIKeyKKTBZGBVMDWQGQ-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.33
Rot. Bonds4

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

1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione (PubChem CID 63837317) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione
PubChem CID63837317
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione
SMILESCCC(CC)C(C)n1[nH]nnc1=S
InChIInChI=1S/C8H16N4S/c1-4-7(5-2)6(3)12-8(13)9-10-11-12/h6-7H,4-5H2,1-3H3,(H,9,11,13)
InChIKeyKKTBZGBVMDWQGQ-UHFFFAOYSA-N
XLogP2.33
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.33
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-pentan-2-yl-2H-tetrazole-5-thione
CID 20652922
1-(2-ethylhexyl)-2H-tetrazole-5-thione
CID 20780722
1-(3-methylbutyl)-2H-tetrazole-5-thione
CID 29069867
1-[1-(1-methylpiperidin-4-yl)ethyl]-2H-tetrazole-5-thione
CID 67449190
1-heptan-3-yl-2H-tetrazole-5-thione
CID 123422083
1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione
CID 61463982
1-heptan-2-yl-2H-tetrazole-5-thione
CID 61467870
1-(2-methylpentan-3-yl)-2H-tetrazole-5-thione
CID 61472343
1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione
CID 61472390
1-[1-(dimethylamino)-3-methylbutan-2-yl]-2H-tetrazole-5-thione
CID 61478202
1-[1-(dimethylamino)-4-methylpentan-2-yl]-2H-tetrazole-5-thione
CID 61512386
1-(1-cyclohexylethyl)-2H-tetrazole-5-thione
CID 62406859

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione (CID 63837317) is 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione is CCC(CC)C(C)n1[nH]nnc1=S.
What is the InChIKey of 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is KKTBZGBVMDWQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-4-7(5-2)6(3)12-8(13)9-10-11-12/h6-7H,4-5H2,1-3H3,(H,9,11,13).
What are the key properties of 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione?
1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpentan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 63837317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).