1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea

C26H27N3O3S — CID 4100827

IUPAC1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3SC)cc1)=NCC2
InChIInChI=1S/C26H27N3O3S/c1-31-23-15-18-12-13-27-22(20(18)16-24(23)32-2)14-17-8-10-19(11-9-17)28-26(30)29-21-6-4-5-7-25(21)33-3/h4-11,15-16H,12-14H2,1-3H3,(H2,28,29,30)
InChIKeyHYXLPWZWCWMKBZ-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.66
Rot. Bonds7

About 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea

1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea (PubChem CID 4100827) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea
PubChem CID4100827
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3SC)cc1)=NCC2
InChIInChI=1S/C26H27N3O3S/c1-31-23-15-18-12-13-27-22(20(18)16-24(23)32-2)14-17-8-10-19(11-9-17)28-26(30)29-21-6-4-5-7-25(21)33-3/h4-11,15-16H,12-14H2,1-3H3,(H2,28,29,30)
InChIKeyHYXLPWZWCWMKBZ-UHFFFAOYSA-N
XLogP5.66
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea (CID 4100827) is 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea is COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3SC)cc1)=NCC2.
What is the InChIKey of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea?
The InChIKey is HYXLPWZWCWMKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-31-23-15-18-12-13-27-22(20(18)16-24(23)32-2)14-17-8-10-19(11-9-17)28-26(30)29-21-6-4-5-7-25(21)33-3/h4-11,15-16H,12-14H2,1-3H3,(H2,28,29,30).
What are the key properties of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea?
1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea has a molecular weight of 461.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 4100827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).