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Chemical ID: 6290657
Chemical ID:
6290657
Name [?]:
1-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2cccc(c2)Br)C(=S)Nc3ccc(cc3OC)OC
InChi [?]:
InChI=1/C24H25BrN2O3S/c1-28-20-9-7-17(8-10-20)15-27(16-18-5-4-6-19(25)13-18)24(31)26-22-12-11-21(29-2)14-23(22)30-3/h4-14H,15-16H2,1-3H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,31,29,14,13,15,5,7,4,8,24,23,17,26,9,11,6,12,16,3,25,22,27,19,18,21,10,2,30,28,20/E:(7,8)(9,10)/rA:31nCOCCCCCCCNCCCCCCCBrCSNCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s10;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4143 |
Area: | 675.741 |
Solvation: | -5.47921 |
Coulombic: | -43.5959 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 501.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.22 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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