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Chemical ID: 6128139
Chemical ID:
6128139
Name [?]:
3-(4-chlorophenyl)-1-[(2,5-dimethoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2cc(ccc2OC)OC)C(=S)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C24H25ClN2O3S/c1-28-21-10-4-17(5-11-21)15-27(24(31)26-20-8-6-19(25)7-9-20)16-18-14-22(29-2)12-13-23(18)30-3/h4-14H,15-16H2,1-3H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,21,19,5,7,27,29,26,30,4,8,15,16,13,9,11,6,12,28,25,3,14,17,22,31,24,10,2,20,18,23/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCOCCCCCCCNCCCCCCCOCOCCSNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;s10;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25ClN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2119 |
Area: | 656.662 |
Solvation: | -5.20467 |
Coulombic: | -43.081 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 456.986 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.04 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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