3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione

C12H12ClFN2O2S — CID 99829710

IUPAC3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCSCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O2S/c13-9-5-8(1-2-10(9)14)7-19-4-3-16-11(17)6-15-12(16)18/h1-2,5H,3-4,6-7H2,(H,15,18)
InChIKeyZTCMTVRJBJOUBG-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.26
Rot. Bonds5

About 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione

3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione (PubChem CID 99829710) has the molecular formula C12H12ClFN2O2S and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione
PubChem CID99829710
Molecular FormulaC12H12ClFN2O2S
Molecular Weight302.76 g/mol
Exact Mass302.03
IUPAC Name3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCSCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O2S/c13-9-5-8(1-2-10(9)14)7-19-4-3-16-11(17)6-15-12(16)18/h1-2,5H,3-4,6-7H2,(H,15,18)
InChIKeyZTCMTVRJBJOUBG-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione (CID 99829710) is 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCSCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione?
The InChIKey is ZTCMTVRJBJOUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S/c13-9-5-8(1-2-10(9)14)7-19-4-3-16-11(17)6-15-12(16)18/h1-2,5H,3-4,6-7H2,(H,15,18).
What are the key properties of 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione?
3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione has a molecular weight of 302.76 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 99829710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).