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

C18H18N2O2S — CID 856666

IUPACmethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-17(21)14-6-8-16(9-7-14)19-18(23)20-11-10-13-4-2-3-5-15(13)12-20/h2-9H,10-12H2,1H3,(H,19,23)
InChIKeyXFBHZPBLUAEHPI-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.23
Rot. Bonds2

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

methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate (PubChem CID 856666) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
PubChem CID856666
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Namemethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-17(21)14-6-8-16(9-7-14)19-18(23)20-11-10-13-4-2-3-5-15(13)12-20/h2-9H,10-12H2,1H3,(H,19,23)
InChIKeyXFBHZPBLUAEHPI-UHFFFAOYSA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.23
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

N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3772062
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate
CID 3779210
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
ethyl N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]carbamate
CID 27659678
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 17377860

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate?
The IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate (CID 856666) is methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate?
The canonical SMILES for methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate is COC(=O)c1ccc(NC(=S)N2CCc3ccccc3C2)cc1.
What is the InChIKey of methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate?
The InChIKey is XFBHZPBLUAEHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-17(21)14-6-8-16(9-7-14)19-18(23)20-11-10-13-4-2-3-5-15(13)12-20/h2-9H,10-12H2,1H3,(H,19,23).
What are the key properties of methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate?
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate has a molecular weight of 326.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate is sourced from PubChem (CID 856666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).