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

C26H27FN2O3S — CID 3442048

IUPACN-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=S)NCc1ccccc1)CC2
InChIInChI=1S/C26H27FN2O3S/c1-30-24-14-19-12-13-29(26(33)28-16-18-6-4-3-5-7-18)23(22(19)15-25(24)31-2)17-32-21-10-8-20(27)9-11-21/h3-11,14-15,23H,12-13,16-17H2,1-2H3,(H,28,33)
InChIKeyZBOHSTCKYXHASS-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.90
Rot. Bonds7

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

N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 3442048) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID3442048
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC NameN-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=S)NCc1ccccc1)CC2
InChIInChI=1S/C26H27FN2O3S/c1-30-24-14-19-12-13-29(26(33)28-16-18-6-4-3-5-7-18)23(22(19)15-25(24)31-2)17-32-21-10-8-20(27)9-11-21/h3-11,14-15,23H,12-13,16-17H2,1-2H3,(H,28,33)
InChIKeyZBOHSTCKYXHASS-UHFFFAOYSA-N
XLogP4.90
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.90
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

(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
(1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152882
(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153316
1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4183013
N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4608955
(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 6162212
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152875
3-chloro-1-[(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 7096255
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 3442048) is N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=S)NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is ZBOHSTCKYXHASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-30-24-14-19-12-13-29(26(33)28-16-18-6-4-3-5-7-18)23(22(19)15-25(24)31-2)17-32-21-10-8-20(27)9-11-21/h3-11,14-15,23H,12-13,16-17H2,1-2H3,(H,28,33).
What are the key properties of N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 466.58 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 3442048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).