(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione

C17H16BrNOS — CID 126204409

IUPAC(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
SMILESCOc1ccc(C(=S)N2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C17H16BrNOS/c1-20-16-7-6-13(10-15(16)18)17(21)19-9-8-12-4-2-3-5-14(12)11-19/h2-7,10H,8-9,11H2,1H3
InChIKeyZHAHVWHYUCMFDB-UHFFFAOYSA-N
MW362.29 g/mol
LogP4.19
Rot. Bonds2

About (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione

(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione (PubChem CID 126204409) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
PubChem CID126204409
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
SMILESCOc1ccc(C(=S)N2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C17H16BrNOS/c1-20-16-7-6-13(10-15(16)18)17(21)19-9-8-12-4-2-3-5-14(12)11-19/h2-7,10H,8-9,11H2,1H3
InChIKeyZHAHVWHYUCMFDB-UHFFFAOYSA-N
XLogP4.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112797124
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
3,4-dihydro-1H-isoquinolin-2-yl-(3-methoxynaphthalen-2-yl)methanone
CID 9113222
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7568942
2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
CID 2838540
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione (CID 126204409) is (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione is COc1ccc(C(=S)N2CCc3ccccc3C2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The InChIKey is ZHAHVWHYUCMFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-20-16-7-6-13(10-15(16)18)17(21)19-9-8-12-4-2-3-5-14(12)11-19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione has a molecular weight of 362.29 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione is sourced from PubChem (CID 126204409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).