Chemical ID: 6332944

CN1CCC(CC1)N(Cc2ccc(cc2)F)C(=S)Nc3ccc4c(c3)OCO4
Chemical ID:
6332944
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-[(4-fluorophenyl)methyl]-1-(1-methyl-4-piperidyl)-thiourea
SMILES [?]:
CN1CCC(CC1)N(Cc2ccc(cc2)F)C(=S)Nc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H24FN3O2S/c1-24-10-8-18(9-11-24)25(13-15-2-4-16(22)5-3-15)21(28)23-17-6-7-19-20(12-17)27-14-26-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,11,15,12,14,21,22,4,6,3,7,25,9,27,10,13,20,5,23,24,17,16,19,2,8,28,26,18/E:(2,3)(4,5)(8,9)(10,11)/rA:28nCNCCCCCNCCCCCCCFCSNCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24FN3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.3369
Area:574.903
Solvation:-4.03567
Coulombic:-45.1808
Bond Count [?]
All:31
Single:24
Double:7
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:401.499
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.28
LogP (Chemaxon):3.9

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Descriptor Annotations

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