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Chemical ID: 6317088
Chemical ID:
6317088
Name [?]:
3-(2-methoxy-4-methyl-phenyl)-1-(3-morpholinopropyl)-1-(p-tolylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(cc3OC)C
InChi [?]:
InChI=1/C24H33N3O2S/c1-19-5-8-21(9-6-19)18-27(12-4-11-26-13-15-29-16-14-26)24(30)25-22-10-7-20(2)17-23(22)28-3/h5-10,17H,4,11-16,18H2,1-3H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,30,29,11,3,7,24,4,6,23,12,10,14,18,15,17,26,8,2,25,5,22,27,19,21,13,9,28,16,20/E:(5,6)(8,9)(13,14)(15,16)/rA:30nCCCCCCCCNCCCNCCOCCCSNCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s9;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3671 |
Area: | 680.269 |
Solvation: | -4.63965 |
Coulombic: | -41.7167 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.604 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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