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

C21H27NO2S — CID 110578710

IUPAC1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCC3)C2=O)c(C)c1
InChIInChI=1S/C21H27NO2S/c1-13(2)25-19-18(17-11-10-14(3)12-15(17)4)20(23)22(21(19)24)16-8-6-5-7-9-16/h10-13,16H,5-9H2,1-4H3
InChIKeyHPWMMBIWOJZKJE-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.86
Rot. Bonds4

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

1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110578710) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110578710
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCC3)C2=O)c(C)c1
InChIInChI=1S/C21H27NO2S/c1-13(2)25-19-18(17-11-10-14(3)12-15(17)4)20(23)22(21(19)24)16-8-6-5-7-9-16/h10-13,16H,5-9H2,1-4H3
InChIKeyHPWMMBIWOJZKJE-UHFFFAOYSA-N
XLogP4.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.86
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

1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572667
1-cyclododecyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572712
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110578745
3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578965
1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559665
1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559627
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110578697
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-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
CID 110562811

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110578710) is 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(SC(C)C)C(=O)N(C3CCCCC3)C2=O)c(C)c1.
What is the InChIKey of 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is HPWMMBIWOJZKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-13(2)25-19-18(17-11-10-14(3)12-15(17)4)20(23)22(21(19)24)16-8-6-5-7-9-16/h10-13,16H,5-9H2,1-4H3.
What are the key properties of 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 357.52 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110578710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).