(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone

C17H18N2OS — CID 114523302

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCc3cccc(N)c3C2)cc1
InChIInChI=1S/C17H18N2OS/c1-21-14-7-5-13(6-8-14)17(20)19-10-9-12-3-2-4-16(18)15(12)11-19/h2-8H,9-11,18H2,1H3
InChIKeyALAPOEMAYFXGHG-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.19
Rot. Bonds2

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 114523302) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID114523302
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCc3cccc(N)c3C2)cc1
InChIInChI=1S/C17H18N2OS/c1-21-14-7-5-13(6-8-14)17(20)19-10-9-12-3-2-4-16(18)15(12)11-19/h2-8H,9-11,18H2,1H3
InChIKeyALAPOEMAYFXGHG-UHFFFAOYSA-N
XLogP3.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
CID 114522696
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
CID 114523295
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672290
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-fluorophenyl)methanone
CID 107956315
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-ylmethanone
CID 114523309

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone (CID 114523302) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CCc3cccc(N)c3C2)cc1.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is ALAPOEMAYFXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-21-14-7-5-13(6-8-14)17(20)19-10-9-12-3-2-4-16(18)15(12)11-19/h2-8H,9-11,18H2,1H3.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 298.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 114523302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).