propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate

C6H13N3S — CID 134458211

IUPACpropan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate
SMILESC/N=N/N=C(\C)SC(C)C
InChIInChI=1S/C6H13N3S/c1-5(2)10-6(3)8-9-7-4/h5H,1-4H3/b8-6+,9-7+
InChIKeyRGSCALOBYCXZEA-CDJQDVQCSA-N
MW159.26 g/mol
LogP2.54
Rot. Bonds2

About propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate

propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate (PubChem CID 134458211) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate.

Molecular Properties

Compound Namepropan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate
PubChem CID134458211
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Namepropan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate
SMILESC/N=N/N=C(\C)SC(C)C
InChIInChI=1S/C6H13N3S/c1-5(2)10-6(3)8-9-7-4/h5H,1-4H3/b8-6+,9-7+
InChIKeyRGSCALOBYCXZEA-CDJQDVQCSA-N
XLogP2.54
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate?
The IUPAC name of propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate (CID 134458211) is propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate.
What is the SMILES notation for propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate?
The canonical SMILES for propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate is C/N=N/N=C(\C)SC(C)C.
What is the InChIKey of propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate?
The InChIKey is RGSCALOBYCXZEA-CDJQDVQCSA-N. The full InChI is InChI=1S/C6H13N3S/c1-5(2)10-6(3)8-9-7-4/h5H,1-4H3/b8-6+,9-7+.
What are the key properties of propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate?
propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate has a molecular weight of 159.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate is sourced from PubChem (CID 134458211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).