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

C7H14N4S — CID 61463982

IUPAC1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione
SMILESCCC(C)C(C)n1[nH]nnc1=S
InChIInChI=1S/C7H14N4S/c1-4-5(2)6(3)11-7(12)8-9-10-11/h5-6H,4H2,1-3H3,(H,8,10,12)
InChIKeyRSOKADLOYKNSSG-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.94
Rot. Bonds3

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

1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione (PubChem CID 61463982) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione
PubChem CID61463982
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione
SMILESCCC(C)C(C)n1[nH]nnc1=S
InChIInChI=1S/C7H14N4S/c1-4-5(2)6(3)11-7(12)8-9-10-11/h5-6H,4H2,1-3H3,(H,8,10,12)
InChIKeyRSOKADLOYKNSSG-UHFFFAOYSA-N
XLogP1.94
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione (CID 61463982) is 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione is CCC(C)C(C)n1[nH]nnc1=S.
What is the InChIKey of 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is RSOKADLOYKNSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-4-5(2)6(3)11-7(12)8-9-10-11/h5-6H,4H2,1-3H3,(H,8,10,12).
What are the key properties of 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione?
1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 186.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 61463982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).