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131945-11-4 | 1-benzoyl-3-{4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}thiourea
CAS No: 131945-11-4 Catalog No: AG00IU3O MDL No:MFCD02186558
Product Description
Catalog Number:
AG00IU3O
Chemical Name:
1-benzoyl-3-{4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}thiourea
CAS Number:
131945-11-4
Molecular Formula:
C16H15N5OS
Molecular Weight:
325.3882
MDL Number:
MFCD02186558
IUPAC Name:
N-[(4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl)carbamothioyl]benzamide
InChI:
InChI=1S/C16H15N5OS/c1-9-8-10(2)17-13-12(9)14(21-20-13)18-16(23)19-15(22)11-6-4-3-5-7-11/h3-8H,1-2H3,(H3,17,18,19,20,21,22,23)
InChI Key:
ZASYAMGRYVNWAJ-UHFFFAOYSA-N
SMILES:
S=C(Nc1n[nH]c2c1c(C)cc(n2)C)NC(=O)c1ccccc1
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.1g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
325.39g/mol
Monoisotopic Mass:
325.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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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