[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione

C23H19Cl2NOS — CID 126212441

IUPAC[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
SMILESS=C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H19Cl2NOS/c24-21-10-5-16(13-22(21)25)15-27-20-8-6-18(7-9-20)23(28)26-12-11-17-3-1-2-4-19(17)14-26/h1-10,13H,11-12,14-15H2
InChIKeyWHDYPBIFHONMQD-UHFFFAOYSA-N
MW428.38 g/mol
LogP6.31
Rot. Bonds4

About [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione

[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione (PubChem CID 126212441) has the molecular formula C23H19Cl2NOS and a molecular weight of 428.38 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
PubChem CID126212441
Molecular FormulaC23H19Cl2NOS
Molecular Weight428.38 g/mol
Exact Mass427.06
IUPAC Name[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
SMILESS=C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C23H19Cl2NOS/c24-21-10-5-16(13-22(21)25)15-27-20-8-6-18(7-9-20)23(28)26-12-11-17-3-1-2-4-19(17)14-26/h1-10,13H,11-12,14-15H2
InChIKeyWHDYPBIFHONMQD-UHFFFAOYSA-N
XLogP6.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione with MolForge

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Related Compounds

[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126200993
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one
CID 42227041
1,2-dichloro-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280207
(5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126384529
[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91552764
4-[[4-(2-bromoethyl)phenoxy]methyl]-1,2-dichlorobenzene
CID 174759962
(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126204409

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The IUPAC name of [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione (CID 126212441) is [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione is S=C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The InChIKey is WHDYPBIFHONMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NOS/c24-21-10-5-16(13-22(21)25)15-27-20-8-6-18(7-9-20)23(28)26-12-11-17-3-1-2-4-19(17)14-26/h1-10,13H,11-12,14-15H2.
What are the key properties of [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione has a molecular weight of 428.38 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione is sourced from PubChem (CID 126212441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).