N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide

C16H9N3O5S — CID 155490515

IUPACN-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide
SMILESO=C(NC(=S)N1C(=O)C(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9N3O5S/c20-13-11-3-1-2-4-12(11)18(15(13)22)16(25)17-14(21)9-5-7-10(8-6-9)19(23)24/h1-8H,(H,17,21,25)
InChIKeyCEAHGLNRXSDPGB-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.84
Rot. Bonds2

About N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide

N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide (PubChem CID 155490515) has the molecular formula C16H9N3O5S and a molecular weight of 355.33 g/mol. Its IUPAC name is N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide
PubChem CID155490515
Molecular FormulaC16H9N3O5S
Molecular Weight355.33 g/mol
Exact Mass355.03
IUPAC NameN-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide
SMILESO=C(NC(=S)N1C(=O)C(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9N3O5S/c20-13-11-3-1-2-4-12(11)18(15(13)22)16(25)17-14(21)9-5-7-10(8-6-9)19(23)24/h1-8H,(H,17,21,25)
InChIKeyCEAHGLNRXSDPGB-UHFFFAOYSA-N
XLogP1.84
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670
2-(2,3-dioxoindol-1-yl)-N-(4-nitrophenyl)acetamide
CID 3704400
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 71372646
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
1-(4-chlorobenzoyl)indole-2,3-dione
CID 13040311
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide?
The IUPAC name of N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide (CID 155490515) is N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide is O=C(NC(=S)N1C(=O)C(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide?
The InChIKey is CEAHGLNRXSDPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O5S/c20-13-11-3-1-2-4-12(11)18(15(13)22)16(25)17-14(21)9-5-7-10(8-6-9)19(23)24/h1-8H,(H,17,21,25).
What are the key properties of N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide?
N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide has a molecular weight of 355.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide is sourced from PubChem (CID 155490515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).