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Chemical ID: 6317484
Chemical ID:
6317484
Name [?]:
3-(2,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholinoethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(CCN2CCOCC2)Cc3ccc(cc3)OC)C
InChi [?]:
InChI=1/C23H31N3O2S/c1-18-4-5-19(2)22(16-18)24-23(29)26(11-10-25-12-14-28-15-13-25)17-20-6-8-21(27-3)9-7-20/h4-9,16H,10-15,17H2,1-3H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,29,28,3,4,22,26,23,25,13,12,15,19,16,18,7,20,2,5,21,24,6,9,8,14,11,27,17,10/E:(6,7)(8,9)(12,13)(14,15)/rA:29nCCCCCCCNCSNCCNCCOCCCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s14s18;s11;s20;s21;d22;s23;d24;d21s25;s24;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5274 |
Area: | 646.186 |
Solvation: | -4.6273 |
Coulombic: | -41.2651 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.577 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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