N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide

C16H13N3O3S — CID 916839

IUPACN-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
SMILESO=C(NC(=S)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O3S/c20-15(12-5-3-6-13(10-12)19(21)22)17-16(23)18-9-8-11-4-1-2-7-14(11)18/h1-7,10H,8-9H2,(H,17,20,23)
InChIKeyHTMJBFGKJZRSRI-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.67
Rot. Bonds2

About N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide

N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide (PubChem CID 916839) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
PubChem CID916839
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
SMILESO=C(NC(=S)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O3S/c20-15(12-5-3-6-13(10-12)19(21)22)17-16(23)18-9-8-11-4-1-2-7-14(11)18/h1-7,10H,8-9H2,(H,17,20,23)
InChIKeyHTMJBFGKJZRSRI-UHFFFAOYSA-N
XLogP2.67
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2,3-dihydroindole-1-carbothioyl)-3-methylbenzamide
CID 905190
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
N-(2,3-dihydroindole-1-carbothioyl)-3-propan-2-yloxybenzamide
CID 17142661
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
N-(2,3-dihydroindole-1-carbothioyl)-4-fluorobenzamide
CID 932733
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate
CID 17178494
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955256
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide (CID 916839) is N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide is O=C(NC(=S)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide?
The InChIKey is HTMJBFGKJZRSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-15(12-5-3-6-13(10-12)19(21)22)17-16(23)18-9-8-11-4-1-2-7-14(11)18/h1-7,10H,8-9H2,(H,17,20,23).
What are the key properties of N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide?
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide has a molecular weight of 327.37 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide is sourced from PubChem (CID 916839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).