1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea

C23H31N3O2S — CID 42826183

IUPAC1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea
SMILESCCN1CCc2cc(OC)c(OC)cc2C1C(C)NC(=S)Nc1cccc(C)c1
InChIInChI=1S/C23H31N3O2S/c1-6-26-11-10-17-13-20(27-4)21(28-5)14-19(17)22(26)16(3)24-23(29)25-18-9-7-8-15(2)12-18/h7-9,12-14,16,22H,6,10-11H2,1-5H3,(H2,24,25,29)
InChIKeyHMVGLKZNAHPFBG-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.31
Rot. Bonds6

About 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea

1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea (PubChem CID 42826183) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea
PubChem CID42826183
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea
SMILESCCN1CCc2cc(OC)c(OC)cc2C1C(C)NC(=S)Nc1cccc(C)c1
InChIInChI=1S/C23H31N3O2S/c1-6-26-11-10-17-13-20(27-4)21(28-5)14-19(17)22(26)16(3)24-23(29)25-18-9-7-8-15(2)12-18/h7-9,12-14,16,22H,6,10-11H2,1-5H3,(H2,24,25,29)
InChIKeyHMVGLKZNAHPFBG-UHFFFAOYSA-N
XLogP4.31
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methoxyacetamide
CID 42826133
N-[(1S)-1-[(1S)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 98688522
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 93149549
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593
N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]acetamide
CID 46144415
N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide
CID 42826158
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 46144386
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
CID 24718041
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 93149460
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 93149524

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea (CID 42826183) is 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea is CCN1CCc2cc(OC)c(OC)cc2C1C(C)NC(=S)Nc1cccc(C)c1.
What is the InChIKey of 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is HMVGLKZNAHPFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-6-26-11-10-17-13-20(27-4)21(28-5)14-19(17)22(26)16(3)24-23(29)25-18-9-7-8-15(2)12-18/h7-9,12-14,16,22H,6,10-11H2,1-5H3,(H2,24,25,29).
What are the key properties of 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea?
1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 413.59 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 42826183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).