N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C20H23ClN2O2S — CID 58602674

IUPACN-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)CN(C(=S)NCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C20H23ClN2O2S/c1-24-18-11-15-8-10-23(13-16(15)12-19(18)25-2)20(26)22-9-7-14-3-5-17(21)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyDGALSHIMDOSXEI-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.83
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 58602674) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID58602674
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)CN(C(=S)NCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C20H23ClN2O2S/c1-24-18-11-15-8-10-23(13-16(15)12-19(18)25-2)20(26)22-9-7-14-3-5-17(21)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyDGALSHIMDOSXEI-UHFFFAOYSA-N
XLogP3.83
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.83
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-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 58602676
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 11574380
7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11451579
N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11246492
4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione
CID 157485621
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2969305
N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 12002499
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide
CID 10435447
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
CID 3773187
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 58602674) is N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)CN(C(=S)NCCc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is DGALSHIMDOSXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-24-18-11-15-8-10-23(13-16(15)12-19(18)25-2)20(26)22-9-7-14-3-5-17(21)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 390.94 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 58602674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).