(5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione

C21H23N3O2S — CID 143244007

IUPAC(5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione
SMILESCc1ccc(-c2ccc3c(c2)CCN(SC[C@@]2(C)NC(=O)NC2=O)C3)cc1
InChIInChI=1S/C21H23N3O2S/c1-14-3-5-15(6-4-14)16-7-8-18-12-24(10-9-17(18)11-16)27-13-21(2)19(25)22-20(26)23-21/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,25,26)/t21-/m1/s1
InChIKeyOIGIKSRFXLECBS-OAQYLSRUSA-N
MW381.50 g/mol
LogP3.27
Rot. Bonds4

About (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione

(5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione (PubChem CID 143244007) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione
PubChem CID143244007
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione
SMILESCc1ccc(-c2ccc3c(c2)CCN(SC[C@@]2(C)NC(=O)NC2=O)C3)cc1
InChIInChI=1S/C21H23N3O2S/c1-14-3-5-15(6-4-14)16-7-8-18-12-24(10-9-17(18)11-16)27-13-21(2)19(25)22-20(26)23-21/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,25,26)/t21-/m1/s1
InChIKeyOIGIKSRFXLECBS-OAQYLSRUSA-N
XLogP3.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione (CID 143244007) is (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione is Cc1ccc(-c2ccc3c(c2)CCN(SC[C@@]2(C)NC(=O)NC2=O)C3)cc1.
What is the InChIKey of (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione?
The InChIKey is OIGIKSRFXLECBS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-3-5-15(6-4-14)16-7-8-18-12-24(10-9-17(18)11-16)27-13-21(2)19(25)22-20(26)23-21/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,25,26)/t21-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione has a molecular weight of 381.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[[6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfanylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143244007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).