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

C22H21N3O5S — CID 19189095

IUPACpropyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H21N3O5S/c1-2-12-30-21(29)14-6-5-7-15(13-14)23-22(31)24-18(26)10-11-25-19(27)16-8-3-4-9-17(16)20(25)28/h3-9,13H,2,10-12H2,1H3,(H2,23,24,26,31)
InChIKeyMCDKOAWLNMACEW-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.75
Rot. Bonds7

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

propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate (PubChem CID 19189095) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
PubChem CID19189095
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Namepropyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H21N3O5S/c1-2-12-30-21(29)14-6-5-7-15(13-14)23-22(31)24-18(26)10-11-25-19(27)16-8-3-4-9-17(16)20(25)28/h3-9,13H,2,10-12H2,1H3,(H2,23,24,26,31)
InChIKeyMCDKOAWLNMACEW-UHFFFAOYSA-N
XLogP2.75
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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

methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
CID 55304763
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187871
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232100
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189082
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate?
The IUPAC name of propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate (CID 19189095) is propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate.
What is the SMILES notation for propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate?
The canonical SMILES for propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate is CCCOC(=O)c1cccc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate?
The InChIKey is MCDKOAWLNMACEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-2-12-30-21(29)14-6-5-7-15(13-14)23-22(31)24-18(26)10-11-25-19(27)16-8-3-4-9-17(16)20(25)28/h3-9,13H,2,10-12H2,1H3,(H2,23,24,26,31).
What are the key properties of propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate?
propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate has a molecular weight of 439.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate is sourced from PubChem (CID 19189095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).