[(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate

C18H13N3OS — CID 164675633

IUPAC[(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate
SMILESC[C@]1(CSC#N)C(=O)n2c(nc3ccccc32)-c2ccccc21
InChIInChI=1S/C18H13N3OS/c1-18(10-23-11-19)13-7-3-2-6-12(13)16-20-14-8-4-5-9-15(14)21(16)17(18)22/h2-9H,10H2,1H3/t18-/m1/s1
InChIKeyXXGYUWDHOLBRTP-GOSISDBHSA-N
MW319.39 g/mol
LogP3.83
Rot. Bonds2

About [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate

[(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate (PubChem CID 164675633) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate
PubChem CID164675633
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name[(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate
SMILESC[C@]1(CSC#N)C(=O)n2c(nc3ccccc32)-c2ccccc21
InChIInChI=1S/C18H13N3OS/c1-18(10-23-11-19)13-7-3-2-6-12(13)16-20-14-8-4-5-9-15(14)21(16)17(18)22/h2-9H,10H2,1H3/t18-/m1/s1
InChIKeyXXGYUWDHOLBRTP-GOSISDBHSA-N
XLogP3.83
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate?
The IUPAC name of [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate (CID 164675633) is [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate.
What is the SMILES notation for [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate?
The canonical SMILES for [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate is C[C@]1(CSC#N)C(=O)n2c(nc3ccccc32)-c2ccccc21.
What is the InChIKey of [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate?
The InChIKey is XXGYUWDHOLBRTP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-18(10-23-11-19)13-7-3-2-6-12(13)16-20-14-8-4-5-9-15(14)21(16)17(18)22/h2-9H,10H2,1H3/t18-/m1/s1.
What are the key properties of [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate?
[(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate has a molecular weight of 319.39 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate is sourced from PubChem (CID 164675633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).