Chemical ID: 6829521

COc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc[nH+]c3
Chemical ID:
6829521
Name [?]:
1-benzyl-3-(4-methoxyphenyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc[nH+]c3
InChi [?]:
InChI=1/C21H21N3OS/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/h2-14H,15-16H2,1H3,(H,23,26)/p+1
InChi Info:
AuxInfo=1/1/N:1,17,16,18,23,15,19,22,5,7,4,8,24,26,13,20,14,21,6,3,10,25,9,12,2,11/E:(3,4)(6,7)(9,10)(11,12)/rA:26nCOCCCCCCNCSNCCCCCCCCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N3OS+
All Atoms:48
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-21.9988
Area:573.958
Solvation:-36.3478
Coulombic:-19.3112
Bond Count [?]
All:28
Single:18
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:364.485
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.34
LogP (Chemaxon):4.32

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Descriptor Annotations

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