[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium

C18H26N3O4S+ — CID 9242351

IUPAC[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium
SMILESCC[NH+](CN1C(=O)[C@@H](C)N(c2ccc(C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c1-4-19(16-9-10-26(24,25)11-16)12-20-17(22)14(3)21(18(20)23)15-7-5-13(2)6-8-15/h5-8,14,16H,4,9-12H2,1-3H3/p+1/t14-,16-/m1/s1
InChIKeyONEOXGPMJAFQCS-GDBMZVCRSA-O
MW380.49 g/mol
LogP0.20
Rot. Bonds5

About [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium

[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium (PubChem CID 9242351) has the molecular formula C18H26N3O4S+ and a molecular weight of 380.49 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium
PubChem CID9242351
Molecular FormulaC18H26N3O4S+
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium
SMILESCC[NH+](CN1C(=O)[C@@H](C)N(c2ccc(C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c1-4-19(16-9-10-26(24,25)11-16)12-20-17(22)14(3)21(18(20)23)15-7-5-13(2)6-8-15/h5-8,14,16H,4,9-12H2,1-3H3/p+1/t14-,16-/m1/s1
InChIKeyONEOXGPMJAFQCS-GDBMZVCRSA-O
XLogP0.20
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556267
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47004330
(1,1-dioxothiolan-3-yl)-diethylazanium chloride
CID 44891414
(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223366
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 9242944
(5R)-3-[(2,5-dimethylphenyl)methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9360457
(5R)-5-methyl-3-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9120435
N-methyl-2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51639717
N-cyclohexyl-2-[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2439184
(5S)-3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9285693
ethyl-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751665
[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9242647

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium (CID 9242351) is [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium is CC[NH+](CN1C(=O)[C@@H](C)N(c2ccc(C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium?
The InChIKey is ONEOXGPMJAFQCS-GDBMZVCRSA-O. The full InChI is InChI=1S/C18H25N3O4S/c1-4-19(16-9-10-26(24,25)11-16)12-20-17(22)14(3)21(18(20)23)15-7-5-13(2)6-8-15/h5-8,14,16H,4,9-12H2,1-3H3/p+1/t14-,16-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium?
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium has a molecular weight of 380.49 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium is sourced from PubChem (CID 9242351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).