ethenyl N-(methylcarbamoyloxy)propanimidothioate

C7H12N2O2S — CID 173461502

IUPACethenyl N-(methylcarbamoyloxy)propanimidothioate
SMILESC=CSC(CC)=NOC(=O)NC
InChIInChI=1S/C7H12N2O2S/c1-4-6(12-5-2)9-11-7(10)8-3/h5H,2,4H2,1,3H3,(H,8,10)
InChIKeyCJDNEEUTOKRXPF-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.94
Rot. Bonds3

About ethenyl N-(methylcarbamoyloxy)propanimidothioate

ethenyl N-(methylcarbamoyloxy)propanimidothioate (PubChem CID 173461502) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethenyl N-(methylcarbamoyloxy)propanimidothioate.

Molecular Properties

Compound Nameethenyl N-(methylcarbamoyloxy)propanimidothioate
PubChem CID173461502
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Nameethenyl N-(methylcarbamoyloxy)propanimidothioate
SMILESC=CSC(CC)=NOC(=O)NC
InChIInChI=1S/C7H12N2O2S/c1-4-6(12-5-2)9-11-7(10)8-3/h5H,2,4H2,1,3H3,(H,8,10)
InChIKeyCJDNEEUTOKRXPF-UHFFFAOYSA-N
XLogP1.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.94
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 ethenyl N-(methylcarbamoyloxy)propanimidothioate?
The IUPAC name of ethenyl N-(methylcarbamoyloxy)propanimidothioate (CID 173461502) is ethenyl N-(methylcarbamoyloxy)propanimidothioate.
What is the SMILES notation for ethenyl N-(methylcarbamoyloxy)propanimidothioate?
The canonical SMILES for ethenyl N-(methylcarbamoyloxy)propanimidothioate is C=CSC(CC)=NOC(=O)NC.
What is the InChIKey of ethenyl N-(methylcarbamoyloxy)propanimidothioate?
The InChIKey is CJDNEEUTOKRXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4-6(12-5-2)9-11-7(10)8-3/h5H,2,4H2,1,3H3,(H,8,10).
What are the key properties of ethenyl N-(methylcarbamoyloxy)propanimidothioate?
ethenyl N-(methylcarbamoyloxy)propanimidothioate has a molecular weight of 188.25 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 ethenyl N-(methylcarbamoyloxy)propanimidothioate is sourced from PubChem (CID 173461502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).