N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide

C20H17N3O5S — CID 19189082

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O5S/c24-17(7-8-23-18(25)13-3-1-2-4-14(13)19(23)26)22-20(29)21-12-5-6-15-16(11-12)28-10-9-27-15/h1-6,11H,7-10H2,(H2,21,22,24,29)
InChIKeyLBRPUJHWDYIWDV-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.96
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19189082) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID19189082
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O5S/c24-17(7-8-23-18(25)13-3-1-2-4-14(13)19(23)26)22-20(29)21-12-5-6-15-16(11-12)28-10-9-27-15/h1-6,11H,7-10H2,(H2,21,22,24,29)
InChIKeyLBRPUJHWDYIWDV-UHFFFAOYSA-N
XLogP1.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.96
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-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189095
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 51510350
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113201580
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 16822370
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide
CID 19189100

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 19189082) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is LBRPUJHWDYIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c24-17(7-8-23-18(25)13-3-1-2-4-14(13)19(23)26)22-20(29)21-12-5-6-15-16(11-12)28-10-9-27-15/h1-6,11H,7-10H2,(H2,21,22,24,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 411.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19189082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).