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Chemical ID: 6316736
Chemical ID:
6316736
Name [?]:
3-(4-chloro-2-methoxy-phenyl)-1-(3-morpholinopropyl)-1-(m-tolylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(cc3OC)Cl
InChi [?]:
InChI=1/C23H30ClN3O2S/c1-18-5-3-6-19(15-18)17-27(10-4-9-26-11-13-29-14-12-26)23(30)25-21-8-7-20(24)16-22(21)28-2/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,29,4,11,3,5,24,23,12,10,14,18,15,17,7,26,8,2,6,25,22,27,19,30,21,13,9,28,16,20/E:(11,12)(13,14)/rA:30nCCCCCCCCNCCCNCCOCCCSNCCCCCCOCCl/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;s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30ClN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7307 |
Area: | 691.754 |
Solvation: | -4.56315 |
Coulombic: | -41.7558 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.022 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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