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119305-41-8 | Acetamide, N-[2-[[[[(3-isothiocyanatophenyl)amino]thio]carbonyl]amino]ethyl]-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]- (9CI)
CAS No: 119305-41-8 Catalog No: AG000IKS MDL No:
Product Description
Catalog Number:
AG000IKS
Chemical Name:
Acetamide, N-[2-[[[[(3-isothiocyanatophenyl)amino]thio]carbonyl]amino]ethyl]-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]- (9CI)
CAS Number:
119305-41-8
Molecular Formula:
C29H32N8O5S2
Molecular Weight:
636.7450
IUPAC Name:
S-(3-isothiocyanatoanilino) N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]carbamothioate
InChI:
InChI=1S/C29H32N8O5S2/c1-3-14-36-26-24(27(39)37(15-4-2)29(36)41)33-25(34-26)19-8-10-22(11-9-19)42-17-23(38)30-12-13-31-28(40)44-35-21-7-5-6-20(16-21)32-18-43/h5-11,16,35H,3-4,12-15,17H2,1-2H3,(H,30,38)(H,31,40)(H,33,34)
InChI Key:
UIQNSBMRMNOCFJ-UHFFFAOYSA-N
SMILES:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCNC(=O)SNc1cccc(c1)N=C=S
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
636.194g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
636.746g/mol
Monoisotopic Mass:
636.194g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
219A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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