Chemical ID: 4360657

CSc1ccc(cc1)C=C2C(=O)NC(=O)N(C2=O)c3ccc(cc3)Br
Chemical ID:
4360657
Name [?]:
1-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CSc1ccc(cc1)C=C2C(=O)NC(=O)N(C2=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H13BrN2O3S/c1-25-14-8-2-11(3-9-14)10-15-16(22)20-18(24)21(17(15)23)13-6-4-12(19)5-7-13/h2-10H,1H3,(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:1,5,7,21,23,20,24,4,8,9,6,22,19,3,10,11,17,14,25,13,16,12,18,15,2/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCSCCCCCCCCCONCONCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s14;s10s16;d17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13BrN2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.5394
Area:552.071
Solvation:-3.26239
Coulombic:-49.4906
Bond Count [?]
All:27
Single:17
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:417.277
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.94
LogP (Chemaxon):4.07

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