tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate

C17H22N2O4S — CID 11530403

IUPACtert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)N(CSc2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C17H22N2O4S/c1-16(2,3)23-15(22)19-13(20)17(4,5)18(14(19)21)11-24-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3
InChIKeyRORSACQJOUMQLH-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate

tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate (PubChem CID 11530403) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate
PubChem CID11530403
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nametert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)N(CSc2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C17H22N2O4S/c1-16(2,3)23-15(22)19-13(20)17(4,5)18(14(19)21)11-24-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3
InChIKeyRORSACQJOUMQLH-UHFFFAOYSA-N
XLogP3.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-6-ethyl-6-methyl-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate
CID 101004794
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
tert-butyl 2-[4,4-dimethyl-2,5-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]acetate
CID 166604130
tert-butyl (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 101218621
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
CID 162678728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate (CID 11530403) is tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)N(CSc2ccccc2)C(C)(C)C1=O.
What is the InChIKey of tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate?
The InChIKey is RORSACQJOUMQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-16(2,3)23-15(22)19-13(20)17(4,5)18(14(19)21)11-24-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate?
tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-2,5-dioxo-3-(phenylsulfanylmethyl)imidazolidine-1-carboxylate is sourced from PubChem (CID 11530403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).