methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate

C12H9BrN4S — CID 169363919

IUPACmethyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c2cnccc12)NC#N
InChIInChI=1S/C12H9BrN4S/c1-18-12(16-7-14)17-11-3-2-10(13)9-6-15-5-4-8(9)11/h2-6H,1H3,(H,16,17)
InChIKeyOZHZULDWEMDAOU-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.42
Rot. Bonds1

About methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate

methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate (PubChem CID 169363919) has the molecular formula C12H9BrN4S and a molecular weight of 321.20 g/mol. Its IUPAC name is methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate
PubChem CID169363919
Molecular FormulaC12H9BrN4S
Molecular Weight321.20 g/mol
Exact Mass319.97
IUPAC Namemethyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c2cnccc12)NC#N
InChIInChI=1S/C12H9BrN4S/c1-18-12(16-7-14)17-11-3-2-10(13)9-6-15-5-4-8(9)11/h2-6H,1H3,(H,16,17)
InChIKeyOZHZULDWEMDAOU-UHFFFAOYSA-N
XLogP3.42
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate (CID 169363919) is methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(Br)c2cnccc12)NC#N.
What is the InChIKey of methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate?
The InChIKey is OZHZULDWEMDAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S/c1-18-12(16-7-14)17-11-3-2-10(13)9-6-15-5-4-8(9)11/h2-6H,1H3,(H,16,17).
What are the key properties of methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate?
methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate has a molecular weight of 321.20 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).