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Chemical ID: 6316833
Chemical ID:
6316833
Name [?]:
3-(2-chloro-6-methyl-phenyl)-1-(3-morpholinopropyl)-1-(p-tolylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3c(cccc3Cl)C
InChi [?]:
InChI=1/C23H30ClN3OS/c1-18-7-9-20(10-8-18)17-27(12-4-11-26-13-15-28-16-14-26)23(29)25-22-19(2)5-3-6-21(22)24/h3,5-10H,4,11-17H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,25,11,24,26,3,7,4,6,12,10,14,18,15,17,8,2,23,5,27,22,19,28,21,13,9,16,20/E:(7,8)(9,10)(13,14)(15,16)/rA:29nCCCCCCCCNCCCNCCOCCCSNCCCCCCClC/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;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30ClN3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1076 |
Area: | 654.706 |
Solvation: | -3.26005 |
Coulombic: | -35.3907 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 432.023 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.06 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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