Chemical ID: 6291917

Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccncc2)Cc3cccnc3
Chemical ID:
6291917
Name [?]:
3-(2-methoxy-4-methyl-phenyl)-1-(3-pyridylmethyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccncc2)Cc3cccnc3
InChi [?]:
InChI=1/C21H22N4OS/c1-16-5-6-19(20(12-16)26-2)24-21(27)25(14-17-7-10-22-11-8-17)15-18-4-3-9-23-13-18/h3-13H,14-15H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,9,24,23,3,4,16,20,25,17,19,7,27,14,21,2,15,22,5,6,11,18,26,10,13,8,12/E:(7,8)(10,11)/rA:27nCCCCCCCOCNCSNCCCCNCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.3216
Area:588.71
Solvation:-4.39611
Coulombic:-36.5434
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:378.492
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.52
LogP (Chemaxon):3.47

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Descriptor Annotations

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