(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C20H23ClN2O2S — CID 7677144

IUPAC(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(C(=S)Nc1cccc(Cl)c1C)CC2
InChIInChI=1S/C20H23ClN2O2S/c1-12-16(21)6-5-7-17(12)22-20(26)23-9-8-14-10-18(24-3)19(25-4)11-15(14)13(23)2/h5-7,10-11,13H,8-9H2,1-4H3,(H,22,26)/t13-/m1/s1
InChIKeySMPJMVILDRQEJN-CYBMUJFWSA-N
MW390.94 g/mol
LogP4.98
Rot. Bonds3

About (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 7677144) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID7677144
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(C(=S)Nc1cccc(Cl)c1C)CC2
InChIInChI=1S/C20H23ClN2O2S/c1-12-16(21)6-5-7-17(12)22-20(26)23-9-8-14-10-18(24-3)19(25-4)11-15(14)13(23)2/h5-7,10-11,13H,8-9H2,1-4H3,(H,22,26)/t13-/m1/s1
InChIKeySMPJMVILDRQEJN-CYBMUJFWSA-N
XLogP4.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4231129
N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
CID 1287775
methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153399
(1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41048727
[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 46095780
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153461
ethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153460
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
(4R)-N-(2-chlorophenyl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
CID 6925831
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
methyl 2-[[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 46095912

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 7677144) is (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)[C@@H](C)N(C(=S)Nc1cccc(Cl)c1C)CC2.
What is the InChIKey of (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is SMPJMVILDRQEJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-12-16(21)6-5-7-17(12)22-20(26)23-9-8-14-10-18(24-3)19(25-4)11-15(14)13(23)2/h5-7,10-11,13H,8-9H2,1-4H3,(H,22,26)/t13-/m1/s1.
What are the key properties of (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 390.94 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 7677144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).