methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate

C7H9N3O3S — CID 6047681

IUPACmethyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate
SMILESCOC(=O)C(C#N)/C(=N/C(N)=O)SC
InChIInChI=1S/C7H9N3O3S/c1-13-6(11)4(3-8)5(14-2)10-7(9)12/h4H,1-2H3,(H2,9,12)/b10-5-
InChIKeyGEPVTKRFQFKBDH-YHYXMXQVSA-N
MW215.23 g/mol
LogP0.14
Rot. Bonds2

About methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate

methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate (PubChem CID 6047681) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate
PubChem CID6047681
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Namemethyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate
SMILESCOC(=O)C(C#N)/C(=N/C(N)=O)SC
InChIInChI=1S/C7H9N3O3S/c1-13-6(11)4(3-8)5(14-2)10-7(9)12/h4H,1-2H3,(H2,9,12)/b10-5-
InChIKeyGEPVTKRFQFKBDH-YHYXMXQVSA-N
XLogP0.14
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate?
The IUPAC name of methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate (CID 6047681) is methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate?
The canonical SMILES for methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate is COC(=O)C(C#N)/C(=N/C(N)=O)SC.
What is the InChIKey of methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate?
The InChIKey is GEPVTKRFQFKBDH-YHYXMXQVSA-N. The full InChI is InChI=1S/C7H9N3O3S/c1-13-6(11)4(3-8)5(14-2)10-7(9)12/h4H,1-2H3,(H2,9,12)/b10-5-.
What are the key properties of methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate?
methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate has a molecular weight of 215.23 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-carbamoylimino-2-cyano-3-methylsulfanylpropanoate is sourced from PubChem (CID 6047681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).