(1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C25H34N2O3S — CID 2153499

IUPAC(1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1cc(C)cc(C)c1
InChIInChI=1S/C25H34N2O3S/c1-6-7-9-26-25(31)27-10-8-19-14-23(28-4)24(29-5)15-21(19)22(27)16-30-20-12-17(2)11-18(3)13-20/h11-15,22H,6-10,16H2,1-5H3,(H,26,31)/t22-/m0/s1
InChIKeyGPPFKNGUZFYKLF-QFIPXVFZSA-N
MW442.63 g/mol
LogP4.97
Rot. Bonds8

About (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2153499) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2153499
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1cc(C)cc(C)c1
InChIInChI=1S/C25H34N2O3S/c1-6-7-9-26-25(31)27-10-8-19-14-23(28-4)24(29-5)15-21(19)22(27)16-30-20-12-17(2)11-18(3)13-20/h11-15,22H,6-10,16H2,1-5H3,(H,26,31)/t22-/m0/s1
InChIKeyGPPFKNGUZFYKLF-QFIPXVFZSA-N
XLogP4.97
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide with MolForge

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Related Compounds

(1S)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153498
(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152875
(1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152796
1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4183013
1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 4623559
(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2158275
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
cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4244844
N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4608955
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2153499) is (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1cc(C)cc(C)c1.
What is the InChIKey of (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is GPPFKNGUZFYKLF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-6-7-9-26-25(31)27-10-8-19-14-23(28-4)24(29-5)15-21(19)22(27)16-30-20-12-17(2)11-18(3)13-20/h11-15,22H,6-10,16H2,1-5H3,(H,26,31)/t22-/m0/s1.
What are the key properties of (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 442.63 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2153499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).