1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione

C13H22N2O3S — CID 21163967

IUPAC1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione
SMILESCCCCCCN1C(=O)C(=O)N(SC(C)(C)C)C1=O
InChIInChI=1S/C13H22N2O3S/c1-5-6-7-8-9-14-10(16)11(17)15(12(14)18)19-13(2,3)4/h5-9H2,1-4H3
InChIKeyZLOIHOZSEAHITD-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.80
Rot. Bonds6

About 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione

1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione (PubChem CID 21163967) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione
PubChem CID21163967
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione
SMILESCCCCCCN1C(=O)C(=O)N(SC(C)(C)C)C1=O
InChIInChI=1S/C13H22N2O3S/c1-5-6-7-8-9-14-10(16)11(17)15(12(14)18)19-13(2,3)4/h5-9H2,1-4H3
InChIKeyZLOIHOZSEAHITD-UHFFFAOYSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 18730690
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
CID 86042551
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
1-hexadecylpyrrole-2,5-dione
CID 4526314
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one
CID 102412122
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
1-pentylazetidine-2,4-dione
CID 69124184
3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
CID 171977517

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione?
The IUPAC name of 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione (CID 21163967) is 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione is CCCCCCN1C(=O)C(=O)N(SC(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione?
The InChIKey is ZLOIHOZSEAHITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-5-6-7-8-9-14-10(16)11(17)15(12(14)18)19-13(2,3)4/h5-9H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione?
1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione has a molecular weight of 286.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-hexylimidazolidine-2,4,5-trione is sourced from PubChem (CID 21163967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).