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

C23H15Br2N3O4S — CID 21171169

IUPAC3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H15Br2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33)
InChIKeyCVIHQWPMYWFKTA-UHFFFAOYSA-N
MW589.27 g/mol
LogP5.15
Rot. Bonds4

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

3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 21171169) has the molecular formula C23H15Br2N3O4S and a molecular weight of 589.27 g/mol. Its IUPAC name is 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID21171169
Molecular FormulaC23H15Br2N3O4S
Molecular Weight589.27 g/mol
Exact Mass586.92
IUPAC Name3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H15Br2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33)
InChIKeyCVIHQWPMYWFKTA-UHFFFAOYSA-N
XLogP5.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.27
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163
3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
CID 21171924
3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 17316980
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxybenzamide
CID 110352322
3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 5139000
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 19629547
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 22777543
3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 21172166
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 21171169) is 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is CVIHQWPMYWFKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33).
What are the key properties of 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 589.27 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 21171169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).