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Chemical ID: 6312179
Chemical ID:
6312179
Name [?]:
3-(2-chloro-3-methyl-phenyl)-1-cyclopentyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
SMILES [?]:
Cc1cccc(c1Cl)NC(=S)N(Cc2cccc(c2OC)OC)C3CCCC3
InChi [?]:
InChI=1/C22H27ClN2O2S/c1-15-8-6-12-18(20(15)23)24-22(28)25(17-10-4-5-11-17)14-16-9-7-13-19(26-2)21(16)27-3/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,23,21,26,27,4,16,3,15,25,28,5,17,13,2,14,24,6,18,7,19,10,8,9,12,22,20,11/E:(4,5)(10,11)/rA:28nCCCCCCCClNCSNCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s18;s22;s12;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27ClN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0526 |
Area: | 595.209 |
Solvation: | -3.82763 |
Coulombic: | -37.6102 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.981 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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