1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea

C25H23N3O3S — CID 108872514

IUPAC1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)Nc3ccccc3Sc3ccccc3)cc2C1=O
InChIInChI=1S/C25H23N3O3S/c1-16(2)15-28-23(29)19-13-12-17(14-20(19)24(28)30)26-25(31)27-21-10-6-7-11-22(21)32-18-8-4-3-5-9-18/h3-14,16H,15H2,1-2H3,(H2,26,27,31)
InChIKeyAXNYDDVKQOPWHX-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.73
Rot. Bonds6

About 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea

1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea (PubChem CID 108872514) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea
PubChem CID108872514
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)Nc3ccccc3Sc3ccccc3)cc2C1=O
InChIInChI=1S/C25H23N3O3S/c1-16(2)15-28-23(29)19-13-12-17(14-20(19)24(28)30)26-25(31)27-21-10-6-7-11-22(21)32-18-8-4-3-5-9-18/h3-14,16H,15H2,1-2H3,(H2,26,27,31)
InChIKeyAXNYDDVKQOPWHX-UHFFFAOYSA-N
XLogP5.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 7558012
1-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872755
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
2-fluoro-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 2232250
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(4-methyl-2-pyridinyl)urea
CID 108872704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea?
The IUPAC name of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea (CID 108872514) is 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea is CC(C)CN1C(=O)c2ccc(NC(=O)Nc3ccccc3Sc3ccccc3)cc2C1=O.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea?
The InChIKey is AXNYDDVKQOPWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16(2)15-28-23(29)19-13-12-17(14-20(19)24(28)30)26-25(31)27-21-10-6-7-11-22(21)32-18-8-4-3-5-9-18/h3-14,16H,15H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea?
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea has a molecular weight of 445.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea is sourced from PubChem (CID 108872514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).