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Chemical ID: 6174910
Chemical ID:
6174910
Name [?]:
3-(4-chlorophenyl)-1-[(2-ethoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
CCOc1ccccc1CN(Cc2ccc(cc2)OC)C(=S)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C24H25ClN2O2S/c1-3-29-23-7-5-4-6-19(23)17-27(16-18-8-14-22(28-2)15-9-18)24(30)26-21-12-10-20(25)11-13-21/h4-15H,3,16-17H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,20,2,7,6,8,5,14,18,26,28,25,29,15,17,12,10,13,9,27,24,16,4,21,30,23,11,19,3,22/E:(8,9)(10,11)(12,13)(14,15)/rA:30nCCOCCCCCCCNCCCCCCCOCCSNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25ClN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2293 |
Area: | 638.584 |
Solvation: | -3.73528 |
Coulombic: | -37.3631 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.986 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.55 |
LogP (Chemaxon): | 6.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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