methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate

C12H15N3O2S — CID 143755979

IUPACmethyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCN(c2cccc(OC)c2)C1=O
InChIInChI=1S/C12H15N3O2S/c1-17-10-5-3-4-9(8-10)14-6-7-15(12(14)16)11(13)18-2/h3-5,8,13H,6-7H2,1-2H3/b13-11-
InChIKeyUSECKHHCMGLFDM-QBFSEMIESA-N
MW265.34 g/mol
LogP2.23
Rot. Bonds2

About methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate

methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate (PubChem CID 143755979) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate
PubChem CID143755979
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCN(c2cccc(OC)c2)C1=O
InChIInChI=1S/C12H15N3O2S/c1-17-10-5-3-4-9(8-10)14-6-7-15(12(14)16)11(13)18-2/h3-5,8,13H,6-7H2,1-2H3/b13-11-
InChIKeyUSECKHHCMGLFDM-QBFSEMIESA-N
XLogP2.23
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.23
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate?
The IUPAC name of methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate (CID 143755979) is methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate.
What is the SMILES notation for methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate?
The canonical SMILES for methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate is [H]/N=C(\SC)N1CCN(c2cccc(OC)c2)C1=O.
What is the InChIKey of methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate?
The InChIKey is USECKHHCMGLFDM-QBFSEMIESA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-17-10-5-3-4-9(8-10)14-6-7-15(12(14)16)11(13)18-2/h3-5,8,13H,6-7H2,1-2H3/b13-11-.
What are the key properties of methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate?
methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate has a molecular weight of 265.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxyphenyl)-2-oxoimidazolidine-1-carboximidothioate is sourced from PubChem (CID 143755979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).