Chemical ID: 6175661

COc1ccc(cc1)NC(=S)N(Cc2cccnc2)CC3=CCCCC3
Chemical ID:
6175661
Name [?]:
1-(1-cyclohexenylmethyl)-3-(4-methoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2cccnc2)CC3=CCCCC3
InChi [?]:
InChI=1/C21H25N3OS/c1-25-20-11-9-19(10-12-20)23-21(26)24(15-17-6-3-2-4-7-17)16-18-8-5-13-22-14-18/h5-6,8-14H,2-4,7,15-16H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,16,22,26,15,5,7,4,8,17,19,20,13,21,14,6,3,10,18,9,12,2,11/E:(9,10)(11,12)/rA:26nCOCCCCCCNCSNCCCCCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N3OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.9629
Area:577.615
Solvation:-3.47742
Coulombic:-32.7671
Bond Count [?]
All:28
Single:20
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:367.509
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.21
LogP (Chemaxon):4.07

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