1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C17H17BrN2OS — CID 135581996

IUPAC1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1c2c(c(SCc3ccccc3Br)[nH]c1=O)CCCC2
InChIInChI=1S/C17H17BrN2OS/c18-15-8-4-1-5-11(15)10-22-17-13-7-3-2-6-12(13)14(9-19)16(21)20-17/h1,4-5,8-9,19H,2-3,6-7,10H2,(H,20,21)/b19-9+
InChIKeyRHDHZVQYSQVVLZ-DJKKODMXSA-N
MW377.31 g/mol
LogP4.31
Rot. Bonds4

About 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 135581996) has the molecular formula C17H17BrN2OS and a molecular weight of 377.31 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID135581996
Molecular FormulaC17H17BrN2OS
Molecular Weight377.31 g/mol
Exact Mass376.02
IUPAC Name1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1c2c(c(SCc3ccccc3Br)[nH]c1=O)CCCC2
InChIInChI=1S/C17H17BrN2OS/c18-15-8-4-1-5-11(15)10-22-17-13-7-3-2-6-12(13)14(9-19)16(21)20-17/h1,4-5,8-9,19H,2-3,6-7,10H2,(H,20,21)/b19-9+
InChIKeyRHDHZVQYSQVVLZ-DJKKODMXSA-N
XLogP4.31
TPSA56.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 135581996) is 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is [H]/N=C/c1c2c(c(SCc3ccccc3Br)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is RHDHZVQYSQVVLZ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H17BrN2OS/c18-15-8-4-1-5-11(15)10-22-17-13-7-3-2-6-12(13)14(9-19)16(21)20-17/h1,4-5,8-9,19H,2-3,6-7,10H2,(H,20,21)/b19-9+.
What are the key properties of 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 377.31 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 135581996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).