4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol

C19H18BrN5S — CID 157477554

IUPAC4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
SMILES[H]/N=C(\CCCS)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIInChI=1S/C19H18BrN5S/c20-14-6-3-13-11-23-19(22)18(16(13)10-14)25-24-15-7-4-12(5-8-15)17(21)2-1-9-26/h3-8,10-11,21,26H,1-2,9H2,(H2,22,23)/b21-17+,25-24+
InChIKeyQAKYRHBDSCRARN-TXDBTXQPSA-N
MW428.36 g/mol
LogP6.07
Rot. Bonds6

About 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol

4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol (PubChem CID 157477554) has the molecular formula C19H18BrN5S and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol.

Molecular Properties

Compound Name4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
PubChem CID157477554
Molecular FormulaC19H18BrN5S
Molecular Weight428.36 g/mol
Exact Mass427.05
IUPAC Name4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
SMILES[H]/N=C(\CCCS)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIInChI=1S/C19H18BrN5S/c20-14-6-3-13-11-23-19(22)18(16(13)10-14)25-24-15-7-4-12(5-8-15)17(21)2-1-9-26/h3-8,10-11,21,26H,1-2,9H2,(H2,22,23)/b21-17+,25-24+
InChIKeyQAKYRHBDSCRARN-TXDBTXQPSA-N
XLogP6.07
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol?
The IUPAC name of 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol (CID 157477554) is 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol.
What is the SMILES notation for 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol?
The canonical SMILES for 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol is [H]/N=C(\CCCS)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1.
What is the InChIKey of 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol?
The InChIKey is QAKYRHBDSCRARN-TXDBTXQPSA-N. The full InChI is InChI=1S/C19H18BrN5S/c20-14-6-3-13-11-23-19(22)18(16(13)10-14)25-24-15-7-4-12(5-8-15)17(21)2-1-9-26/h3-8,10-11,21,26H,1-2,9H2,(H2,22,23)/b21-17+,25-24+.
What are the key properties of 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol?
4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol has a molecular weight of 428.36 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol is sourced from PubChem (CID 157477554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).