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Chemical ID: 6311934
Chemical ID:
6311934
Name [?]:
1-[(4-ethoxyphenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-morpholinopropyl)thiourea
SMILES [?]:
CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(cc3OC)C
InChi [?]:
InChI=1/C25H35N3O3S/c1-4-31-22-9-7-21(8-10-22)19-28(13-5-12-27-14-16-30-17-15-27)25(32)26-23-11-6-20(2)18-24(23)29-3/h6-11,18H,4-5,12-17,19H2,1-3H3,(H,26,32)
InChi Info:
AuxInfo=1/1/N:1,32,31,2,13,26,6,8,5,9,25,14,12,16,20,17,19,28,10,27,7,4,24,29,21,23,15,11,30,18,3,22/E:(7,8)(9,10)(14,15)(16,17)/rA:32nCCOCCCCCCCNCCCNCCOCCCSNCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H35N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1622 |
Area: | 721.892 |
Solvation: | -5.88508 |
Coulombic: | -48.5025 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 457.63 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.1 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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