N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C23H15N3O5S — CID 3954517

IUPACN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H15N3O5S/c27-20(13-5-10-18-19(11-13)31-12-30-18)25-23(32)24-14-6-8-15(9-7-14)26-21(28)16-3-1-2-4-17(16)22(26)29/h1-11H,12H2,(H2,24,25,27,32)
InChIKeyYOFFHIGRRDORQD-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.34
Rot. Bonds3

About N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3954517) has the molecular formula C23H15N3O5S and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3954517
Molecular FormulaC23H15N3O5S
Molecular Weight445.46 g/mol
Exact Mass445.07
IUPAC NameN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H15N3O5S/c27-20(13-5-10-18-19(11-13)31-12-30-18)25-23(32)24-14-6-8-15(9-7-14)26-21(28)16-3-1-2-4-17(16)22(26)29/h1-11H,12H2,(H2,24,25,27,32)
InChIKeyYOFFHIGRRDORQD-UHFFFAOYSA-N
XLogP3.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.34
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

N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 22779455
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 4826631
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 56507697
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687668
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4273653
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4998426
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 3954517) is N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YOFFHIGRRDORQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5S/c27-20(13-5-10-18-19(11-13)31-12-30-18)25-23(32)24-14-6-8-15(9-7-14)26-21(28)16-3-1-2-4-17(16)22(26)29/h1-11H,12H2,(H2,24,25,27,32).
What are the key properties of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3954517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).