Chemical ID: 6829542

Cc1ccc(cc1)CN(Cc2ccc[nH+]c2)C(=S)Nc3ccccc3OC
Chemical ID:
6829542
Name [?]:
3-(2-methoxyphenyl)-1-(p-tolylmethyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)CN(Cc2ccc[nH+]c2)C(=S)Nc3ccccc3OC
InChi [?]:
InChI=1/C22H23N3OS/c1-17-9-11-18(12-10-17)15-25(16-19-6-5-13-23-14-19)22(27)24-20-7-3-4-8-21(20)26-2/h3-14H,15-16H2,1-2H3,(H,24,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,27,22,23,13,12,21,24,3,7,4,6,14,16,8,10,2,5,11,20,25,17,15,19,9,26,18/E:(9,10)(11,12)/rA:27nCCCCCCCCNCCCCCN+CCSNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N3OS+
All Atoms:51
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-19.9135
Area:594.565
Solvation:-34.7776
Coulombic:-21.362
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:378.512
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.77
LogP (Chemaxon):4.78

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Descriptor Annotations

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