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Chemical ID: 6312936
Chemical ID:
6312936
Name [?]:
1-[(3-methoxyphenyl)methyl]-1-(3-morpholinopropyl)-3-(p-tolyl)thiourea
SMILES [?]:
Cc1ccc(cc1)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)OC
InChi [?]:
InChI=1/C23H31N3O2S/c1-19-7-9-21(10-8-19)24-23(29)26(12-4-11-25-13-15-28-16-14-25)18-20-5-3-6-22(17-20)27-2/h3,5-10,17H,4,11-16,18H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,29,24,13,23,25,3,7,4,6,14,12,16,20,17,19,27,21,2,22,5,26,9,8,15,11,28,18,10/E:(7,8)(9,10)(13,14)(15,16)/rA:29nCCCCCCCNCSNCCCNCCOCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;s21;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8335 |
Area: | 661.845 |
Solvation: | -4.7126 |
Coulombic: | -41.2045 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.577 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.01 |
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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