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

C19H20N2O2S — CID 2134491

IUPACethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O2S/c1-2-23-18(22)16-9-5-6-10-17(16)20-19(24)21-12-11-14-7-3-4-8-15(14)13-21/h3-10H,2,11-13H2,1H3,(H,20,24)
InChIKeyDOJPEIQJVYKETJ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.62
Rot. Bonds3

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

ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate (PubChem CID 2134491) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
PubChem CID2134491
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Nameethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O2S/c1-2-23-18(22)16-9-5-6-10-17(16)20-19(24)21-12-11-14-7-3-4-8-15(14)13-21/h3-10H,2,11-13H2,1H3,(H,20,24)
InChIKeyDOJPEIQJVYKETJ-UHFFFAOYSA-N
XLogP3.62
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 ≤ 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 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride
CID 163325539
ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
CID 4788353
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711277
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 17492553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate?
The IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate (CID 2134491) is ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate?
The canonical SMILES for ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate is CCOC(=O)c1ccccc1NC(=S)N1CCc2ccccc2C1.
What is the InChIKey of ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate?
The InChIKey is DOJPEIQJVYKETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-23-18(22)16-9-5-6-10-17(16)20-19(24)21-12-11-14-7-3-4-8-15(14)13-21/h3-10H,2,11-13H2,1H3,(H,20,24).
What are the key properties of ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate?
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate has a molecular weight of 340.45 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 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate is sourced from PubChem (CID 2134491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).