Chemical ID: 6290128

Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(c(c2)OC)OC)Cc3cccnc3
Chemical ID:
6290128
Name [?]:
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(c(c2)OC)OC)Cc3cccnc3
InChi [?]:
InChI=1/C24H27N3O3S/c1-17-7-9-20(22(12-17)29-3)26-24(31)27(16-19-6-5-11-25-14-19)15-18-8-10-21(28-2)23(13-18)30-4/h5-14H,15-16H2,1-4H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,24,9,22,28,27,3,16,4,17,29,7,20,31,14,25,2,15,26,5,18,6,19,11,30,10,13,23,8,21,12/rA:31nCCCCCCCOCNCSNCCCCCCCOCOCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s13;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27N3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:9.38364
Area:662.586
Solvation:-7.181
Coulombic:-46.3563
Bond Count [?]
All:33
Single:23
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:437.556
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.34
LogP (Chemaxon):4.28

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Descriptor Annotations

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