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

C24H32N2O4S — CID 2152875

IUPAC(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccccc1OC
InChIInChI=1S/C24H32N2O4S/c1-5-6-12-25-24(31)26-13-11-17-14-22(28-3)23(29-4)15-18(17)19(26)16-30-21-10-8-7-9-20(21)27-2/h7-10,14-15,19H,5-6,11-13,16H2,1-4H3,(H,25,31)/t19-/m1/s1
InChIKeySUWIGIKZDXEHTO-LJQANCHMSA-N
MW444.60 g/mol
LogP4.37
Rot. Bonds9

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

(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2152875) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2152875
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccccc1OC
InChIInChI=1S/C24H32N2O4S/c1-5-6-12-25-24(31)26-13-11-17-14-22(28-3)23(29-4)15-18(17)19(26)16-30-21-10-8-7-9-20(21)27-2/h7-10,14-15,19H,5-6,11-13,16H2,1-4H3,(H,25,31)/t19-/m1/s1
InChIKeySUWIGIKZDXEHTO-LJQANCHMSA-N
XLogP4.37
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1R)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153499
(1S)-N-butyl-1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153498
(1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152882
(1S)-N-butyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152796
(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2158275
(1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153299
1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4183013
(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
N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3442048
(3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4054758
3-chloro-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948834

Frequently Asked Questions

What is the IUPAC name of (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2152875) is (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccccc1OC.
What is the InChIKey of (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is SUWIGIKZDXEHTO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-5-6-12-25-24(31)26-13-11-17-14-22(28-3)23(29-4)15-18(17)19(26)16-30-21-10-8-7-9-20(21)27-2/h7-10,14-15,19H,5-6,11-13,16H2,1-4H3,(H,25,31)/t19-/m1/s1.
What are the key properties of (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 444.60 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2152875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).