1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one

C18H18N2OS — CID 4065113

IUPAC1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(C)cc(N2C(=O)CN(Cc3ccccc3)C2=S)c1
InChIInChI=1S/C18H18N2OS/c1-13-8-14(2)10-16(9-13)20-17(21)12-19(18(20)22)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyMMSDAUROWDIDPY-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.44
Rot. Bonds3

About 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one

1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4065113) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4065113
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(C)cc(N2C(=O)CN(Cc3ccccc3)C2=S)c1
InChIInChI=1S/C18H18N2OS/c1-13-8-14(2)10-16(9-13)20-17(21)12-19(18(20)22)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyMMSDAUROWDIDPY-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-N-(3,5-dimethylphenyl)-2-thioxoacetamide
CID 670647
1-(4-Fluorophenyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 892528
2-(3,5-dimethylphenyl)-3-thioxohexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 3325517
1-Benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4064932
N-(3,5-dimethylphenyl)-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4879217
(5E)-5-(1-ethylquinolin-2(1H)-ylidene)-1,3-dimethyl-2-thioxoimidazolidin-4-one
CID 6187172
2-(4-Methylphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 70683932
4-Benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
CID 70688191
4-Imidazolidinone, 3-ethyl-1-phenyl-2-thioxo-
CID 169847
5-(Methyl-phenyl-amino)-3-m-tolyl-thiazolidine-2,4-dione
CID 654763
3-Benzyl-2-(3,5-dimethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 655768
1,3-Dimethyl-5-[3-methyl-4-(1-pyrrolidinyl)benzylidene]-2-thioxo-4-imidazolidinone
CID 891056

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 4065113) is 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1cc(C)cc(N2C(=O)CN(Cc3ccccc3)C2=S)c1.
What is the InChIKey of 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MMSDAUROWDIDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-8-14(2)10-16(9-13)20-17(21)12-19(18(20)22)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 310.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4065113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).