Chemical ID: 6828726

COc1cccc(c1)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
Chemical ID:
6828726
Name [?]:
1-[(2-chlorophenyl)methyl]-3-(3-methoxyphenyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C21H20ClN3OS/c1-26-19-9-4-8-18(12-19)24-21(27)25(14-16-6-5-11-23-13-16)15-17-7-2-3-10-20(17)22/h2-13H,14-15H2,1H3,(H,24,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,5,16,15,22,6,4,25,17,8,19,13,20,14,21,7,3,26,10,27,18,9,12,2,11/rA:27nCOCCCCCCNCSNCCCCCN+CCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21ClN3OS+
All Atoms:48
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-20.6199
Area:606.409
Solvation:-35.7801
Coulombic:-20.4404
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:398.93
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.96
LogP (Chemaxon):4.83

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