N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide

C14H15N3O2S — CID 139600953

IUPACN-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide
SMILESCSc1ccc(C=C2C(=O)N=C(NC(C)=O)N2C)cc1
InChIInChI=1S/C14H15N3O2S/c1-9(18)15-14-16-13(19)12(17(14)2)8-10-4-6-11(20-3)7-5-10/h4-8H,1-3H3,(H,15,16,18,19)
InChIKeyGIULISAMUZSVDS-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.71
Rot. Bonds2

About N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide

N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide (PubChem CID 139600953) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide
PubChem CID139600953
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide
SMILESCSc1ccc(C=C2C(=O)N=C(NC(C)=O)N2C)cc1
InChIInChI=1S/C14H15N3O2S/c1-9(18)15-14-16-13(19)12(17(14)2)8-10-4-6-11(20-3)7-5-10/h4-8H,1-3H3,(H,15,16,18,19)
InChIKeyGIULISAMUZSVDS-UHFFFAOYSA-N
XLogP1.71
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide?
The IUPAC name of N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide (CID 139600953) is N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide.
What is the SMILES notation for N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide?
The canonical SMILES for N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide is CSc1ccc(C=C2C(=O)N=C(NC(C)=O)N2C)cc1.
What is the InChIKey of N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide?
The InChIKey is GIULISAMUZSVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9(18)15-14-16-13(19)12(17(14)2)8-10-4-6-11(20-3)7-5-10/h4-8H,1-3H3,(H,15,16,18,19).
What are the key properties of N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide?
N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide has a molecular weight of 289.36 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide is sourced from PubChem (CID 139600953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).