ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate

C19H20N2O2S — CID 19686763

IUPACethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCc3ccccc32)cc1
InChIInChI=1S/C19H20N2O2S/c1-2-23-18(22)15-9-11-16(12-10-15)20-19(24)21-13-5-7-14-6-3-4-8-17(14)21/h3-4,6,8-12H,2,5,7,13H2,1H3,(H,20,24)
InChIKeyQONNSSDJFVAWIL-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.01
Rot. Bonds3

About ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate

ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate (PubChem CID 19686763) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
PubChem CID19686763
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Nameethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCc3ccccc32)cc1
InChIInChI=1S/C19H20N2O2S/c1-2-23-18(22)15-9-11-16(12-10-15)20-19(24)21-13-5-7-14-6-3-4-8-17(14)21/h3-4,6,8-12H,2,5,7,13H2,1H3,(H,20,24)
InChIKeyQONNSSDJFVAWIL-UHFFFAOYSA-N
XLogP4.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.01
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-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686743
N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17298488
N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 71821627
ethyl 2-(2,3-dihydroindole-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686672
ethyl N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]carbamate
CID 17463850
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
N-ethyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4778898
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate
CID 69222609
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate?
The IUPAC name of ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate (CID 19686763) is ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate?
The canonical SMILES for ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)N2CCCc3ccccc32)cc1.
What is the InChIKey of ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate?
The InChIKey is QONNSSDJFVAWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-23-18(22)15-9-11-16(12-10-15)20-19(24)21-13-5-7-14-6-3-4-8-17(14)21/h3-4,6,8-12H,2,5,7,13H2,1H3,(H,20,24).
What are the key properties of ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate?
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate has a molecular weight of 340.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate is sourced from PubChem (CID 19686763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).