5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione

C16H21N3O4S — CID 75394000

IUPAC5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCC(C)CSCCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H21N3O4S/c1-11(2)10-24-9-8-18-14(20)16(3,17-15(18)21)12-4-6-13(7-5-12)19(22)23/h4-7,11H,8-10H2,1-3H3,(H,17,21)
InChIKeyWCACOVMKXZBUJG-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.75
Rot. Bonds7

About 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione

5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 75394000) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID75394000
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCC(C)CSCCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H21N3O4S/c1-11(2)10-24-9-8-18-14(20)16(3,17-15(18)21)12-4-6-13(7-5-12)19(22)23/h4-7,11H,8-10H2,1-3H3,(H,17,21)
InChIKeyWCACOVMKXZBUJG-UHFFFAOYSA-N
XLogP2.75
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[2-(4-nitrophenyl)ethyl]-5-phenylimidazolidine-2,4-dione
CID 10664801
N-[(2R)-3-methylbutan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180175
5-methyl-5-(4-nitrophenyl)-3-(3-phenoxypropyl)imidazolidine-2,4-dione
CID 17395982
(5S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 124735581
(5S)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7242913
(5R)-5-(4-tert-butylphenyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 7812605
N-[(2R)-1-methoxypropan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180214
3-[(3,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 42964351
ethyl 2-[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]acetate
CID 97320229
(5S)-3-[(2,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180278
(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
cyclopropyl-[(4-fluorophenyl)methyl]-[[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9285740

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione (CID 75394000) is 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione is CC(C)CSCCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is WCACOVMKXZBUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11(2)10-24-9-8-18-14(20)16(3,17-15(18)21)12-4-6-13(7-5-12)19(22)23/h4-7,11H,8-10H2,1-3H3,(H,17,21).
What are the key properties of 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione?
5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 351.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 75394000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).