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Chemical ID: 6317319
Chemical ID:
6317319
Name [?]:
3-(4-chloro-3-methyl-phenyl)-1-[(4-isopropylphenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
Cc1cc(ccc1Cl)NC(=S)N(CCCN2CCOCC2)Cc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C25H34ClN3OS/c1-19(2)22-7-5-21(6-8-22)18-29(12-4-11-28-13-15-30-16-14-28)25(31)27-23-9-10-24(26)20(3)17-23/h5-10,17,19H,4,11-16,18H2,1-3H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:30,31,1,14,24,28,25,27,5,6,15,13,17,21,18,20,3,22,29,2,23,26,4,7,10,8,9,16,12,19,11/E:(1,2)(5,6)(7,8)(13,14)(15,16)/rA:31nCCCCCCCClNCSNCCCNCCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;s22;s23;d24;s25;d26;d23s27;s26;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34ClN3OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6486 |
Area: | 720.257 |
Solvation: | -3.35787 |
Coulombic: | -35.5329 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.076 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.03 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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