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76289-20-8 | 1-[1,2-BIS(4-METHOXYPHENYL)BUTYL]-3-(4-CHLOROPHENYL)THIOUREA
CAS No: 76289-20-8 Catalog No: AG0056X5 MDL No:
Product Description
Catalog Number:
AG0056X5
Chemical Name:
1-[1,2-BIS(4-METHOXYPHENYL)BUTYL]-3-(4-CHLOROPHENYL)THIOUREA
CAS Number:
76289-20-8
Molecular Formula:
C25H27ClN2O2S
Molecular Weight:
455.0121
IUPAC Name:
1-[1,2-bis(4-methoxyphenyl)butyl]-3-(4-chlorophenyl)thiourea
InChI:
InChI=1S/C25H27ClN2O2S/c1-4-23(17-5-13-21(29-2)14-6-17)24(18-7-15-22(30-3)16-8-18)28-25(31)27-20-11-9-19(26)10-12-20/h5-16,23-24H,4H2,1-3H3,(H2,27,28,31)
InChI Key:
HUJNLMLNKQKQCC-UHFFFAOYSA-N
SMILES:
CCC(C(c1ccc(cc1)OC)NC(=S)Nc1ccc(cc1)Cl)c1ccc(cc1)OC
NSC Number:
295450
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.148g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
455.013g/mol
Monoisotopic Mass:
454.148g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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