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Chemical ID: 6316959
Chemical ID:
6316959
Name [?]:
3-(3-methoxyphenyl)-1-(3-morpholinopropyl)-1-(m-tolylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1)CN(CCCN2CCOCC2)C(=S)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C23H31N3O2S/c1-19-6-3-7-20(16-19)18-26(11-5-10-25-12-14-28-15-13-25)23(29)24-21-8-4-9-22(17-21)27-2/h3-4,6-9,16-17H,5,10-15,18H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,29,4,24,11,3,5,23,25,12,10,14,18,15,17,7,27,8,2,6,22,26,19,21,13,9,28,16,20/E:(12,13)(14,15)/rA:29nCCCCCCCCNCCCNCCOCCCSNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s9;d19;s19;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: | 11.7197 |
Area: | 655.003 |
Solvation: | -4.65538 |
Coulombic: | -41.1951 |
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
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