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72677-81-7

72677-81-7 | 1-benzoyl-3-(isoquinolin-5-yl)thiourea

CAS No: 72677-81-7 Catalog No: AG00IYKF MDL No:MFCD01568681

Product Description

Catalog Number:
AG00IYKF
Chemical Name:
1-benzoyl-3-(isoquinolin-5-yl)thiourea
CAS Number:
72677-81-7
Molecular Formula:
C17H13N3OS
Molecular Weight:
307.3696
MDL Number:
MFCD01568681
IUPAC Name:
N-(isoquinolin-5-ylcarbamothioyl)benzamide
InChI:
InChI=1S/C17H13N3OS/c21-16(12-5-2-1-3-6-12)20-17(22)19-15-8-4-7-13-11-18-10-9-14(13)15/h1-11H,(H2,19,20,21,22)
InChI Key:
DCSAFKBMAJJZFG-UHFFFAOYSA-N
SMILES:
S=C(Nc1cccc2c1ccnc2)NC(=O)c1ccccc1

Properties

Complexity:
409  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.078g/mol
Formal Charge:
0
Heavy Atom Count:
22  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
307.371g/mol
Monoisotopic Mass:
307.078g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
86.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  

Literature

Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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