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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Related Compounds

1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2933601
(5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11278827
3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 896781
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 2538264
(5Z)-3-(furan-2-ylmethyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1303629
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2365519
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839169
(5Z)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036041
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one
CID 71596668
5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one
CID 78126578
(E)-3-(4-methylsulfanylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 2675110
(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 95052664

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).