3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione

C14H22N4O2S — CID 39030237

IUPAC3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione
SMILESCCCCn1c(SCCN2C(=O)CNC2=O)nc(C)c1C
InChIInChI=1S/C14H22N4O2S/c1-4-5-6-17-11(3)10(2)16-14(17)21-8-7-18-12(19)9-15-13(18)20/h4-9H2,1-3H3,(H,15,20)
InChIKeyBRWPEJZNQGZPPW-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.94
Rot. Bonds7

About 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione

3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione (PubChem CID 39030237) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione
PubChem CID39030237
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione
SMILESCCCCn1c(SCCN2C(=O)CNC2=O)nc(C)c1C
InChIInChI=1S/C14H22N4O2S/c1-4-5-6-17-11(3)10(2)16-14(17)21-8-7-18-12(19)9-15-13(18)20/h4-9H2,1-3H3,(H,15,20)
InChIKeyBRWPEJZNQGZPPW-UHFFFAOYSA-N
XLogP1.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione (CID 39030237) is 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione is CCCCn1c(SCCN2C(=O)CNC2=O)nc(C)c1C.
What is the InChIKey of 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The InChIKey is BRWPEJZNQGZPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-4-5-6-17-11(3)10(2)16-14(17)21-8-7-18-12(19)9-15-13(18)20/h4-9H2,1-3H3,(H,15,20).
What are the key properties of 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione has a molecular weight of 310.42 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 39030237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).