1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C28H32N2O4S — CID 23986717

IUPAC1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H32N2O4S/c1-5-19-6-10-23(11-7-19)34-18-25-24-17-27(33-4)26(32-3)16-20(24)14-15-30(25)28(35)29-21-8-12-22(31-2)13-9-21/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,29,35)
InChIKeyDKNRZORCUVFIEA-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.65
Rot. Bonds8

About 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 23986717) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID23986717
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H32N2O4S/c1-5-19-6-10-23(11-7-19)34-18-25-24-17-27(33-4)26(32-3)16-20(24)14-15-30(25)28(35)29-21-8-12-22(31-2)13-9-21/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,29,35)
InChIKeyDKNRZORCUVFIEA-UHFFFAOYSA-N
XLogP5.65
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3528730
6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3501904
methyl 4-[[6,7-dimethoxy-2-[(4-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5063619
methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153437
(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153316
(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152866
1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 44959622
methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4050219
methyl 4-[[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153412
(1R)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152811
(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152812
methyl 4-[[2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3488452

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 23986717) is 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is DKNRZORCUVFIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-5-19-6-10-23(11-7-19)34-18-25-24-17-27(33-4)26(32-3)16-20(24)14-15-30(25)28(35)29-21-8-12-22(31-2)13-9-21/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,29,35).
What are the key properties of 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 492.64 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 23986717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).