5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline

C18H10Br2N4S2 — CID 157322992

IUPAC5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline
SMILESS=Nc1cc2c(Br)cccc2cn1.S=Nc1cc2ccc(Br)cc2cn1
InChIInChI=1S/2C9H5BrN2S/c10-8-2-1-6-4-9(12-13)11-5-7(6)3-8;10-8-3-1-2-6-5-11-9(12-13)4-7(6)8/h2*1-5H
InChIKeyBEJSZPMWHSJLIR-UHFFFAOYSA-N
MW506.25 g/mol
LogP6.72
Rot. Bonds2

About 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline

5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline (PubChem CID 157322992) has the molecular formula C18H10Br2N4S2 and a molecular weight of 506.25 g/mol. Its IUPAC name is 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline.

Molecular Properties

Compound Name5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline
PubChem CID157322992
Molecular FormulaC18H10Br2N4S2
Molecular Weight506.25 g/mol
Exact Mass503.87
IUPAC Name5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline
SMILESS=Nc1cc2c(Br)cccc2cn1.S=Nc1cc2ccc(Br)cc2cn1
InChIInChI=1S/2C9H5BrN2S/c10-8-2-1-6-4-9(12-13)11-5-7(6)3-8;10-8-3-1-2-6-5-11-9(12-13)4-7(6)8/h2*1-5H
InChIKeyBEJSZPMWHSJLIR-UHFFFAOYSA-N
XLogP6.72
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.25
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-N-(3-bromophenyl)isoquinolin-1-amine
CID 46879685
N-(7-Bromo-isoquinolin-1-yl)-guanidine
CID 44339277
2-(5-Bromo-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
CID 44380594
7-Bromoisoquinolin-1-amine
CID 22665734
1-Amino-6-bromoisoquinoline
CID 22607616
6-Bromoisoquinolin-3-Amine
CID 45789831
N-(5-Bromo-isoquinolin-1-yl)-guanidine
CID 44339233
N-(6-Bromo-isoquinolin-1-yl)-guanidine
CID 44339282
6-bromo-N-pyrimidin-4-ylisoquinolin-3-amine
CID 49831052
1-Amino-5-bromoisoquinoline
CID 33778566
7-Bromoisoquinolin-3-amine
CID 52987757
5-Bromoisoquinolin-3-amine
CID 53418447

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline?
The IUPAC name of 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline (CID 157322992) is 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline.
What is the SMILES notation for 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline?
The canonical SMILES for 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline is S=Nc1cc2c(Br)cccc2cn1.S=Nc1cc2ccc(Br)cc2cn1.
What is the InChIKey of 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline?
The InChIKey is BEJSZPMWHSJLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H5BrN2S/c10-8-2-1-6-4-9(12-13)11-5-7(6)3-8;10-8-3-1-2-6-5-11-9(12-13)4-7(6)8/h2*1-5H.
What are the key properties of 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline?
5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline has a molecular weight of 506.25 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline is sourced from PubChem (CID 157322992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).