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Chemical ID: 6317126
Chemical ID:
6317126
Name [?]:
1-[(4-chlorophenyl)methyl]-3-(3-methoxyphenyl)-1-(3-morpholinopropyl)thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(CCCN2CCOCC2)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H28ClN3O2S/c1-27-21-5-2-4-20(16-21)24-22(29)26(17-18-6-8-19(23)9-7-18)11-3-10-25-12-14-28-15-13-25/h2,4-9,16H,3,10-15,17H2,1H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,5,14,6,4,24,28,25,27,15,13,17,21,18,20,8,22,23,26,7,3,10,29,9,16,12,2,19,11/E:(6,7)(8,9)(12,13)(14,15)/rA:29nCOCCCCCCNCSNCCCNCCOCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28ClN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1388 |
Area: | 677.135 |
Solvation: | -4.78954 |
Coulombic: | -41.454 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 433.995 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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