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164254-90-4 | Thiourea, N,N''-[thiobis(3-chloro-4,1-phenylene)]bis[N'-phenyl- (9CI)
CAS No: 164254-90-4 Catalog No: AG001UQY MDL No:
Product Description
Catalog Number:
AG001UQY
Chemical Name:
Thiourea, N,N''-[thiobis(3-chloro-4,1-phenylene)]bis[N'-phenyl- (9CI)
CAS Number:
164254-90-4
Molecular Formula:
C26H20Cl2N4S3
Molecular Weight:
555.5648
IUPAC Name:
1-[3-chloro-4-[2-chloro-4-(phenylcarbamothioylamino)phenyl]sulfanylphenyl]-3-phenylthiourea
InChI:
InChI=1S/C26H20Cl2N4S3/c27-21-15-19(31-25(33)29-17-7-3-1-4-8-17)11-13-23(21)35-24-14-12-20(16-22(24)28)32-26(34)30-18-9-5-2-6-10-18/h1-16H,(H2,29,31,33)(H2,30,32,34)
InChI Key:
QVCDXXQAHXIVBI-UHFFFAOYSA-N
SMILES:
S=C(Nc1ccccc1)Nc1ccc(c(c1)Cl)Sc1ccc(cc1Cl)NC(=S)Nc1ccccc1
Properties
Complexity:
632
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
554.023g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
555.554g/mol
Monoisotopic Mass:
554.023g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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