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Chemical ID: 6563895
Chemical ID:
6563895
Name [?]:
1-benzyl-3-[4-[4-(benzylthiocarbamoylamino)phenoxy]phenyl]-thiourea
SMILES [?]:
c1ccc(cc1)CNC(=S)Nc2ccc(cc2)Oc3ccc(cc3)NC(=S)NCc4ccccc4
InChi [?]:
InChI=1/C28H26N4OS2/c34-27(29-19-21-7-3-1-4-8-21)31-23-11-15-25(16-12-23)33-26-17-13-24(14-18-26)32-28(35)30-20-22-9-5-2-6-10-22/h1-18H,19-20H2,(H2,29,31,34)(H2,30,32,35)
InChi Info:
AuxInfo=1/1/N:1,33,2,6,32,34,3,5,31,35,13,17,21,23,14,16,20,24,7,29,4,30,12,22,15,19,9,26,8,28,11,25,18,10,27/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(34,35)/gE:(1,2)/rA:35nCCCCCCCNCSNCCCCCCOCCCCCCNCSNCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N4OS2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.3471 |
Area: | 774.395 |
Solvation: | -3.01279 |
Coulombic: | -60.4705 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.664 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 5.84 |
LogP (Chemaxon): | 7.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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