(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C23H28N2O4S — CID 2224500

IUPAC(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESC=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N2O4S/c1-6-10-24-23(30)25-11-9-15-12-20(28-4)21(29-5)14-17(15)22(25)16-7-8-18(26-2)19(13-16)27-3/h6-8,12-14,22H,1,9-11H2,2-5H3,(H,24,30)/t22-/m0/s1
InChIKeyZBYWDWNKQVSJAC-QFIPXVFZSA-N
MW428.55 g/mol
LogP3.73
Rot. Bonds7

About (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2224500) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2224500
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESC=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N2O4S/c1-6-10-24-23(30)25-11-9-15-12-20(28-4)21(29-5)14-17(15)22(25)16-7-8-18(26-2)19(13-16)27-3/h6-8,12-14,22H,1,9-11H2,2-5H3,(H,24,30)/t22-/m0/s1
InChIKeyZBYWDWNKQVSJAC-QFIPXVFZSA-N
XLogP3.73
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 130446604
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2579268
(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7945218
6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2969305
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
(1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152882
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92773151
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152875

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2224500) is (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is ZBYWDWNKQVSJAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-6-10-24-23(30)25-11-9-15-12-20(28-4)21(29-5)14-17(15)22(25)16-7-8-18(26-2)19(13-16)27-3/h6-8,12-14,22H,1,9-11H2,2-5H3,(H,24,30)/t22-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 428.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2224500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).