Chemical ID: 6312179

Cc1cccc(c1Cl)NC(=S)N(Cc2cccc(c2OC)OC)C3CCCC3
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

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Descriptor Annotations

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