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Chemical ID: 6290108
Chemical ID:
6290108
Name [?]:
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
CCOc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C25H27FN2O3S/c1-4-31-22-12-10-21(11-13-22)27-25(32)28(16-18-5-8-20(26)9-6-18)17-19-7-14-23(29-2)24(15-19)30-3/h5-15H,4,16-17H2,1-3H3,(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,32,30,2,16,20,24,17,19,6,8,5,9,25,28,14,22,15,23,18,7,4,26,27,11,21,10,13,31,29,3,12/E:(5,6)(8,9)(10,11)(12,13)/rA:32nCCOCCCCCCNCSNCCCCCCCFCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27FN2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60233 |
Area: | 680.713 |
Solvation: | -7.41549 |
Coulombic: | -46.0968 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.73 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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