N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine

C24H19BrN2S2 — CID 11134597

IUPACN-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine
SMILESBrc1nc2ccccc2cc1CNC=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H19BrN2S2/c25-24-19(15-18-9-7-8-14-22(18)27-24)16-26-17-23(28-20-10-3-1-4-11-20)29-21-12-5-2-6-13-21/h1-15,17,26H,16H2
InChIKeyHAUSANOAHZWSRQ-UHFFFAOYSA-N
MW479.47 g/mol
LogP7.47
Rot. Bonds7

About N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine

N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine (PubChem CID 11134597) has the molecular formula C24H19BrN2S2 and a molecular weight of 479.47 g/mol. Its IUPAC name is N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine.

Molecular Properties

Compound NameN-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine
PubChem CID11134597
Molecular FormulaC24H19BrN2S2
Molecular Weight479.47 g/mol
Exact Mass478.02
IUPAC NameN-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine
SMILESBrc1nc2ccccc2cc1CNC=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H19BrN2S2/c25-24-19(15-18-9-7-8-14-22(18)27-24)16-26-17-23(28-20-10-3-1-4-11-20)29-21-12-5-2-6-13-21/h1-15,17,26H,16H2
InChIKeyHAUSANOAHZWSRQ-UHFFFAOYSA-N
XLogP7.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine?
The IUPAC name of N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine (CID 11134597) is N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine.
What is the SMILES notation for N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine?
The canonical SMILES for N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine is Brc1nc2ccccc2cc1CNC=C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine?
The InChIKey is HAUSANOAHZWSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2S2/c25-24-19(15-18-9-7-8-14-22(18)27-24)16-26-17-23(28-20-10-3-1-4-11-20)29-21-12-5-2-6-13-21/h1-15,17,26H,16H2.
What are the key properties of N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine?
N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine has a molecular weight of 479.47 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromoquinolin-3-yl)methyl]-2,2-bis(phenylsulfanyl)ethenamine is sourced from PubChem (CID 11134597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).