(1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C23H30N2O3S — CID 7158100

IUPAC(1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-15(2)16-6-8-18(9-7-16)28-14-20-19-13-22(27-5)21(26-4)12-17(19)10-11-25(20)23(29)24-3/h6-9,12-13,15,20H,10-11,14H2,1-5H3,(H,24,29)/t20-/m0/s1
InChIKeyZDULWQNEYBHIFS-FQEVSTJZSA-N
MW414.57 g/mol
LogP4.31
Rot. Bonds6

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

(1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 7158100) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID7158100
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-15(2)16-6-8-18(9-7-16)28-14-20-19-13-22(27-5)21(26-4)12-17(19)10-11-25(20)23(29)24-3/h6-9,12-13,15,20H,10-11,14H2,1-5H3,(H,24,29)/t20-/m0/s1
InChIKeyZDULWQNEYBHIFS-FQEVSTJZSA-N
XLogP4.31
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.31
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

N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4608955
(1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152796
1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 5184794
(3,5-dimethoxyphenyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948826
1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048863
3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948816
N-(3,5-dimethylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3528730
(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
(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153316
1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 23986717
[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-nitrophenyl)methanone
CID 4243664

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 7158100) is (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(C)C)cc1.
What is the InChIKey of (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is ZDULWQNEYBHIFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-15(2)16-6-8-18(9-7-16)28-14-20-19-13-22(27-5)21(26-4)12-17(19)10-11-25(20)23(29)24-3/h6-9,12-13,15,20H,10-11,14H2,1-5H3,(H,24,29)/t20-/m0/s1.
What are the key properties of (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 414.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 7158100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).