Chemical ID: 6317401

COc1cccc(c1OC)CN(C2CCCC2)C(=S)Nc3ccc(c(c3)Cl)OC
Chemical ID:
6317401
Name [?]:
3-(3-chloro-4-methoxy-phenyl)-1-cyclopentyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
SMILES [?]:
COc1cccc(c1OC)CN(C2CCCC2)C(=S)Nc3ccc(c(c3)Cl)OC
InChi [?]:
InChI=1/C22H27ClN2O3S/c1-26-19-12-11-16(13-18(19)23)24-22(29)25(17-8-4-5-9-17)14-15-7-6-10-20(27-2)21(15)28-3/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:29,1,10,15,16,5,6,14,17,4,22,23,26,11,7,21,13,25,24,3,8,18,27,20,12,28,2,9,19/E:(4,5)(8,9)/rA:29nCOCCCCCCOCCNCCCCCCSNCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s12;s13;s14;s15;s13s16;s12;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s24;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27ClN2O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.1486
Area:611.541
Solvation:-5.13989
Coulombic:-43.007
Bond Count [?]
All:31
Single:24
Double:7
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:434.98
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.32
LogP (Chemaxon):5.05

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Descriptor Annotations

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