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

C26H24ClF3N2O3S — CID 44959607

IUPACN-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=S)Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C26H24ClF3N2O3S/c1-33-23-11-16-9-10-32(25(36)31-19-7-4-6-18(27)13-19)22(21(16)14-24(23)34-2)15-35-20-8-3-5-17(12-20)26(28,29)30/h3-8,11-14,22H,9-10,15H2,1-2H3,(H,31,36)
InChIKeyAGJPDFDWMULKSX-UHFFFAOYSA-N
MW537.00 g/mol
LogP6.75
Rot. Bonds6

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

N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 44959607) has the molecular formula C26H24ClF3N2O3S and a molecular weight of 537.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID44959607
Molecular FormulaC26H24ClF3N2O3S
Molecular Weight537.00 g/mol
Exact Mass536.11
IUPAC NameN-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=S)Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C26H24ClF3N2O3S/c1-33-23-11-16-9-10-32(25(36)31-19-7-4-6-18(27)13-19)22(21(16)14-24(23)34-2)15-35-20-8-3-5-17(12-20)26(28,29)30/h3-8,11-14,22H,9-10,15H2,1-2H3,(H,31,36)
InChIKeyAGJPDFDWMULKSX-UHFFFAOYSA-N
XLogP6.75
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.00
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152866
(4-chlorophenyl)-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948884
(1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153299
(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153316
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4097909
methyl 4-[[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153412
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 43948870
ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153456
N-(3,5-dimethylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3528730
1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 44959622
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 43948876
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5188043

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 44959607) is N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=S)Nc1cccc(Cl)c1)CC2.
What is the InChIKey of N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is AGJPDFDWMULKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O3S/c1-33-23-11-16-9-10-32(25(36)31-19-7-4-6-18(27)13-19)22(21(16)14-24(23)34-2)15-35-20-8-3-5-17(12-20)26(28,29)30/h3-8,11-14,22H,9-10,15H2,1-2H3,(H,31,36).
What are the key properties of N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 537.00 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 44959607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).