ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate

C18H18N2O2S — CID 3516952

IUPACethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-22-17(21)14-7-9-15(10-8-14)19-18(23)20-12-11-13-5-3-4-6-16(13)20/h3-10H,2,11-12H2,1H3,(H,19,23)
InChIKeyGWPOJWLZVPCSJL-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.62
Rot. Bonds3

About ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate

ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate (PubChem CID 3516952) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
PubChem CID3516952
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Nameethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-22-17(21)14-7-9-15(10-8-14)19-18(23)20-12-11-13-5-3-4-6-16(13)20/h3-10H,2,11-12H2,1H3,(H,19,23)
InChIKeyGWPOJWLZVPCSJL-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
ethyl N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]carbamate
CID 17463850
ethyl 2-(2,3-dihydroindole-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686672
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-(3,5-dimethylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 2390455
methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate
CID 17178494
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
2-(2,3-dihydroindol-1-yl)-N-(4-ethylphenyl)-2-oxoacetamide
CID 108522344
N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686743
2-amino-N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]-3-methylpentanamide;hydrochloride
CID 119761284

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate?
The IUPAC name of ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate (CID 3516952) is ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate?
The canonical SMILES for ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1.
What is the InChIKey of ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate?
The InChIKey is GWPOJWLZVPCSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-22-17(21)14-7-9-15(10-8-14)19-18(23)20-12-11-13-5-3-4-6-16(13)20/h3-10H,2,11-12H2,1H3,(H,19,23).
What are the key properties of ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate?
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate has a molecular weight of 326.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate is sourced from PubChem (CID 3516952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).