(5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione

C13H14FN3O4S — CID 95341190

IUPAC(5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
SMILESCSCC[C@H]1NC(=O)N(Cc2c(F)cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H14FN3O4S/c1-22-6-5-10-12(18)16(13(19)15-10)7-8-9(14)3-2-4-11(8)17(20)21/h2-4,10H,5-7H2,1H3,(H,15,19)/t10-/m1/s1
InChIKeyIULLBKYYXKYMQX-SNVBAGLBSA-N
MW327.34 g/mol
LogP1.91
Rot. Bonds6

About (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione

(5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione (PubChem CID 95341190) has the molecular formula C13H14FN3O4S and a molecular weight of 327.34 g/mol. Its IUPAC name is (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
PubChem CID95341190
Molecular FormulaC13H14FN3O4S
Molecular Weight327.34 g/mol
Exact Mass327.07
IUPAC Name(5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
SMILESCSCC[C@H]1NC(=O)N(Cc2c(F)cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H14FN3O4S/c1-22-6-5-10-12(18)16(13(19)15-10)7-8-9(14)3-2-4-11(8)17(20)21/h2-4,10H,5-7H2,1H3,(H,15,19)/t10-/m1/s1
InChIKeyIULLBKYYXKYMQX-SNVBAGLBSA-N
XLogP1.91
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione (CID 95341190) is (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione is CSCC[C@H]1NC(=O)N(Cc2c(F)cccc2[N+](=O)[O-])C1=O.
What is the InChIKey of (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The InChIKey is IULLBKYYXKYMQX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14FN3O4S/c1-22-6-5-10-12(18)16(13(19)15-10)7-8-9(14)3-2-4-11(8)17(20)21/h2-4,10H,5-7H2,1H3,(H,15,19)/t10-/m1/s1.
What are the key properties of (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
(5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione has a molecular weight of 327.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(2-fluoro-6-nitrophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 95341190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).