4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide

C26H23N5O5S — CID 54860006

IUPAC4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H23N5O5S/c32-24(17-5-10-22(23(15-17)31(34)35)29-11-13-36-14-12-29)28-26(37)27-19-6-8-20(9-7-19)30-16-18-3-1-2-4-21(18)25(30)33/h1-10,15H,11-14,16H2,(H2,27,28,32,37)
InChIKeyZURJOZFQHFLHJK-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.72
Rot. Bonds5

About 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide

4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 54860006) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID54860006
Molecular FormulaC26H23N5O5S
Molecular Weight517.57 g/mol
Exact Mass517.14
IUPAC Name4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H23N5O5S/c32-24(17-5-10-22(23(15-17)31(34)35)29-11-13-36-14-12-29)28-26(37)27-19-6-8-20(9-7-19)30-16-18-3-1-2-4-21(18)25(30)33/h1-10,15H,11-14,16H2,(H2,27,28,32,37)
InChIKeyZURJOZFQHFLHJK-UHFFFAOYSA-N
XLogP3.72
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide
CID 54858336
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43913813
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314836
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide (CID 54860006) is 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is ZURJOZFQHFLHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S/c32-24(17-5-10-22(23(15-17)31(34)35)29-11-13-36-14-12-29)28-26(37)27-19-6-8-20(9-7-19)30-16-18-3-1-2-4-21(18)25(30)33/h1-10,15H,11-14,16H2,(H2,27,28,32,37).
What are the key properties of 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide?
4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 517.57 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54860006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).