(5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione

C17H22N2O2S — CID 100677976

IUPAC(5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
SMILESCSCC[C@@H]1NC(=O)N([C@@H]2C[C@@]2(C)c2ccccc2C)C1=O
InChIInChI=1S/C17H22N2O2S/c1-11-6-4-5-7-12(11)17(2)10-14(17)19-15(20)13(8-9-22-3)18-16(19)21/h4-7,13-14H,8-10H2,1-3H3,(H,18,21)/t13-,14+,17-/m0/s1
InChIKeyQECRDDCSLFUDFA-VBQJREDUSA-N
MW318.44 g/mol
LogP2.70
Rot. Bonds5

About (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione

(5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione (PubChem CID 100677976) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
PubChem CID100677976
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
SMILESCSCC[C@@H]1NC(=O)N([C@@H]2C[C@@]2(C)c2ccccc2C)C1=O
InChIInChI=1S/C17H22N2O2S/c1-11-6-4-5-7-12(11)17(2)10-14(17)19-15(20)13(8-9-22-3)18-16(19)21/h4-7,13-14H,8-10H2,1-3H3,(H,18,21)/t13-,14+,17-/m0/s1
InChIKeyQECRDDCSLFUDFA-VBQJREDUSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione (CID 100677976) is (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione is CSCC[C@@H]1NC(=O)N([C@@H]2C[C@@]2(C)c2ccccc2C)C1=O.
What is the InChIKey of (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The InChIKey is QECRDDCSLFUDFA-VBQJREDUSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-6-4-5-7-12(11)17(2)10-14(17)19-15(20)13(8-9-22-3)18-16(19)21/h4-7,13-14H,8-10H2,1-3H3,(H,18,21)/t13-,14+,17-/m0/s1.
What are the key properties of (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
(5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione has a molecular weight of 318.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(1R,2S)-2-methyl-2-(2-methylphenyl)cyclopropyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 100677976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).