N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C19H21ClN2O3S — CID 71901507

IUPACN-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(OC)c2c1CN(C(=S)Nc1cccc(Cl)c1C)CC2O
InChIInChI=1S/C19H21ClN2O3S/c1-11-13(20)5-4-6-14(11)21-19(26)22-9-12-16(24-2)7-8-17(25-3)18(12)15(23)10-22/h4-8,15,23H,9-10H2,1-3H3,(H,21,26)
InChIKeyYMQJTLXPOAXNEO-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.91
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 71901507) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID71901507
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC NameN-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(OC)c2c1CN(C(=S)Nc1cccc(Cl)c1C)CC2O
InChIInChI=1S/C19H21ClN2O3S/c1-11-13(20)5-4-6-14(11)21-19(26)22-9-12-16(24-2)7-8-17(25-3)18(12)15(23)10-22/h4-8,15,23H,9-10H2,1-3H3,(H,21,26)
InChIKeyYMQJTLXPOAXNEO-UHFFFAOYSA-N
XLogP3.91
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7677144
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
3-chloro-N-(3-chloro-2-methylphenyl)-4-methoxybenzamide
CID 798477
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-chloro-2-methylphenyl)urea
CID 108991794
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86912836
N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4231129
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)oxamide
CID 45000336
3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4674618
(1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41048727

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 71901507) is N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(OC)c2c1CN(C(=S)Nc1cccc(Cl)c1C)CC2O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is YMQJTLXPOAXNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-11-13(20)5-4-6-14(11)21-19(26)22-9-12-16(24-2)7-8-17(25-3)18(12)15(23)10-22/h4-8,15,23H,9-10H2,1-3H3,(H,21,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 392.91 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 71901507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).