propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate

C22H21N3O5S — CID 19189097

IUPACpropan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O5S/c1-13(2)30-21(29)14-7-9-15(10-8-14)23-22(31)24-18(26)11-12-25-19(27)16-5-3-4-6-17(16)20(25)28/h3-10,13H,11-12H2,1-2H3,(H2,23,24,26,31)
InChIKeyWATNJCOOJLTWBG-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.75
Rot. Bonds6

About propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate

propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate (PubChem CID 19189097) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
PubChem CID19189097
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Namepropan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O5S/c1-13(2)30-21(29)14-7-9-15(10-8-14)23-22(31)24-18(26)11-12-25-19(27)16-5-3-4-6-17(16)20(25)28/h3-10,13H,11-12H2,1-2H3,(H2,23,24,26,31)
InChIKeyWATNJCOOJLTWBG-UHFFFAOYSA-N
XLogP2.75
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate
CID 16598611
propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187874
propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188376
propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 2185773
propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189095
3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide
CID 19189100
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189082
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
CID 2789060
N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189102
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
CID 8654493

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate?
The IUPAC name of propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate (CID 19189097) is propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate is CC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate?
The InChIKey is WATNJCOOJLTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-13(2)30-21(29)14-7-9-15(10-8-14)23-22(31)24-18(26)11-12-25-19(27)16-5-3-4-6-17(16)20(25)28/h3-10,13H,11-12H2,1-2H3,(H2,23,24,26,31).
What are the key properties of propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate?
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate has a molecular weight of 439.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate is sourced from PubChem (CID 19189097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).