1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one

C17H16N2OS3 — CID 4521170

IUPAC1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one
SMILESCSc1ccc(C=C2C(=O)N(Cc3cccs3)C(=S)N2C)cc1
InChIInChI=1S/C17H16N2OS3/c1-18-15(10-12-5-7-13(22-2)8-6-12)16(20)19(17(18)21)11-14-4-3-9-23-14/h3-10H,11H2,1-2H3
InChIKeyWQASQZTWUBKXND-UHFFFAOYSA-N
MW360.53 g/mol
LogP4.07
Rot. Bonds4

About 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one

1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one (PubChem CID 4521170) has the molecular formula C17H16N2OS3 and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one.

Molecular Properties

Compound Name1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one
PubChem CID4521170
Molecular FormulaC17H16N2OS3
Molecular Weight360.53 g/mol
Exact Mass360.04
IUPAC Name1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one
SMILESCSc1ccc(C=C2C(=O)N(Cc3cccs3)C(=S)N2C)cc1
InChIInChI=1S/C17H16N2OS3/c1-18-15(10-12-5-7-13(22-2)8-6-12)16(20)19(17(18)21)11-14-4-3-9-23-14/h3-10H,11H2,1-2H3
InChIKeyWQASQZTWUBKXND-UHFFFAOYSA-N
XLogP4.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one?
The IUPAC name of 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one (CID 4521170) is 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one.
What is the SMILES notation for 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one?
The canonical SMILES for 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one is CSc1ccc(C=C2C(=O)N(Cc3cccs3)C(=S)N2C)cc1.
What is the InChIKey of 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one?
The InChIKey is WQASQZTWUBKXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS3/c1-18-15(10-12-5-7-13(22-2)8-6-12)16(20)19(17(18)21)11-14-4-3-9-23-14/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one?
1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one has a molecular weight of 360.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one is sourced from PubChem (CID 4521170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).