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1164470-53-4 | 2-Propenamide, 3-phenyl-N-[2,2,2-trichloro-1-[[[(4-chlorophenyl)amino]thioxomethyl]amino]ethyl]-, (2E)-
CAS No: 1164470-53-4 Catalog No: AG000CI7 MDL No:MFCD00361095
Product Description
Catalog Number:
AG000CI7
Chemical Name:
2-Propenamide, 3-phenyl-N-[2,2,2-trichloro-1-[[[(4-chlorophenyl)amino]thioxomethyl]amino]ethyl]-, (2E)-
CAS Number:
1164470-53-4
Molecular Formula:
C18H15Cl4N3OS
Molecular Weight:
463.2082
MDL Number:
MFCD00361095
IUPAC Name:
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
InChI:
InChI=1S/C18H15Cl4N3OS/c19-13-7-9-14(10-8-13)23-17(27)25-16(18(20,21)22)24-15(26)11-6-12-4-2-1-3-5-12/h1-11,16H,(H,24,26)(H2,23,25,27)/b11-6+
InChI Key:
TVNBASWNLOIQML-IZZDOVSWSA-N
SMILES:
O=C(NC(C(Cl)(Cl)Cl)NC(=S)Nc1ccc(cc1)Cl)/C=C/c1ccccc1
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
462.966g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
463.198g/mol
Monoisotopic Mass:
460.969g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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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