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Chemical ID: 4360657
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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