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86872-80-2 | 5-[(4-dimethylaminophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CAS No: 86872-80-2 Catalog No: AG004ICG MDL No:MFCD00576317
Product Description
Catalog Number:
AG004ICG
Chemical Name:
5-[(4-dimethylaminophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CAS Number:
86872-80-2
Molecular Formula:
C25H21N3O2S
Molecular Weight:
427.5181
MDL Number:
MFCD00576317
IUPAC Name:
5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
InChI:
InChI=1S/C25H21N3O2S/c1-26(2)19-15-13-18(14-16-19)17-22-23(29)27(20-9-5-3-6-10-20)25(31)28(24(22)30)21-11-7-4-8-12-21/h3-17H,1-2H3
InChI Key:
DVPDRKFTVLAGJT-UHFFFAOYSA-N
SMILES:
CN(c1ccc(cc1)C=C1C(=O)N(c2ccccc2)C(=S)N(C1=O)c1ccccc1)C
NSC Number:
363943
Properties
Complexity:
672
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.135g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
427.522g/mol
Monoisotopic Mass:
427.135g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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