3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C19H25NO2S — CID 110578965

IUPAC3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(CC(C)C)C2=O)c(C)c1
InChIInChI=1S/C19H25NO2S/c1-11(2)10-20-18(21)16(17(19(20)22)23-12(3)4)15-8-7-13(5)9-14(15)6/h7-9,11-12H,10H2,1-6H3
InChIKeyPEDJHLJURLIKSN-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.18
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110578965) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110578965
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(CC(C)C)C2=O)c(C)c1
InChIInChI=1S/C19H25NO2S/c1-11(2)10-20-18(21)16(17(19(20)22)23-12(3)4)15-8-7-13(5)9-14(15)6/h7-9,11-12H,10H2,1-6H3
InChIKeyPEDJHLJURLIKSN-UHFFFAOYSA-N
XLogP4.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578039
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579085
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579723
3-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579952
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578710
1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579771
1-(3-chloro-2-methylphenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579394
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184
3-(4-chlorophenyl)sulfanyl-4-(2,4-dimethylphenyl)-1-ethylpyrrole-2,5-dione
CID 110578550
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
3-(2,4-dimethylphenyl)-4-ethylsulfanyl-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578265
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545783

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110578965) is 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(SC(C)C)C(=O)N(CC(C)C)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is PEDJHLJURLIKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-11(2)10-20-18(21)16(17(19(20)22)23-12(3)4)15-8-7-13(5)9-14(15)6/h7-9,11-12H,10H2,1-6H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 331.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110578965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).