propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate

C7H14N2O2S — CID 6507248

IUPACpropyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate
SMILESCCCS/C(C)=N\OC(=O)NC
InChIInChI=1S/C7H14N2O2S/c1-4-5-12-6(2)9-11-7(10)8-3/h4-5H2,1-3H3,(H,8,10)/b9-6-
InChIKeyZCACJKWKIJNEKZ-TWGQIWQCSA-N
MW190.27 g/mol
LogP1.82
Rot. Bonds3

About propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate

propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate (PubChem CID 6507248) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate.

Molecular Properties

Compound Namepropyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate
PubChem CID6507248
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Namepropyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate
SMILESCCCS/C(C)=N\OC(=O)NC
InChIInChI=1S/C7H14N2O2S/c1-4-5-12-6(2)9-11-7(10)8-3/h4-5H2,1-3H3,(H,8,10)/b9-6-
InChIKeyZCACJKWKIJNEKZ-TWGQIWQCSA-N
XLogP1.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate?
The IUPAC name of propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate (CID 6507248) is propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate.
What is the SMILES notation for propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate?
The canonical SMILES for propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate is CCCS/C(C)=N\OC(=O)NC.
What is the InChIKey of propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate?
The InChIKey is ZCACJKWKIJNEKZ-TWGQIWQCSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-4-5-12-6(2)9-11-7(10)8-3/h4-5H2,1-3H3,(H,8,10)/b9-6-.
What are the key properties of propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate?
propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate has a molecular weight of 190.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate is sourced from PubChem (CID 6507248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).