1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione

C19H34N2O3S2 — CID 21163972

IUPAC1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione
SMILESCC(C)(C)CC(C)(C)SN1C(=O)C(=O)N(SC(C)(C)CC(C)(C)C)C1=O
InChIInChI=1S/C19H34N2O3S2/c1-16(2,3)11-18(7,8)25-20-13(22)14(23)21(15(20)24)26-19(9,10)12-17(4,5)6/h11-12H2,1-10H3
InChIKeyJJCJHWIZOQZTHR-UHFFFAOYSA-N
MW402.63 g/mol
LogP5.50
Rot. Bonds6

About 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione

1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione (PubChem CID 21163972) has the molecular formula C19H34N2O3S2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione
PubChem CID21163972
Molecular FormulaC19H34N2O3S2
Molecular Weight402.63 g/mol
Exact Mass402.20
IUPAC Name1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione
SMILESCC(C)(C)CC(C)(C)SN1C(=O)C(=O)N(SC(C)(C)CC(C)(C)C)C1=O
InChIInChI=1S/C19H34N2O3S2/c1-16(2,3)11-18(7,8)25-20-13(22)14(23)21(15(20)24)26-19(9,10)12-17(4,5)6/h11-12H2,1-10H3
InChIKeyJJCJHWIZOQZTHR-UHFFFAOYSA-N
XLogP5.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione (CID 21163972) is 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione is CC(C)(C)CC(C)(C)SN1C(=O)C(=O)N(SC(C)(C)CC(C)(C)C)C1=O.
What is the InChIKey of 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione?
The InChIKey is JJCJHWIZOQZTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3S2/c1-16(2,3)11-18(7,8)25-20-13(22)14(23)21(15(20)24)26-19(9,10)12-17(4,5)6/h11-12H2,1-10H3.
What are the key properties of 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione?
1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione has a molecular weight of 402.63 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,4-trimethylpentan-2-ylsulfanyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 21163972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).