Chemical ID: 6829413

COc1ccc(cc1NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl)Cl
Chemical ID:
6829413
Name [?]:
3-(5-chloro-2-methoxy-phenyl)-1-[(2-chlorophenyl)methyl]-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl)Cl
InChi [?]:
InChI=1/C21H19Cl2N3OS/c1-27-20-9-8-17(22)11-19(20)25-21(28)26(13-15-5-4-10-24-12-15)14-16-6-2-3-7-18(16)23/h2-12H,13-14H2,1H3,(H,25,28)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,16,15,22,25,5,4,17,7,19,13,20,14,21,6,26,8,3,10,28,27,18,9,12,2,11/rA:28nCOCCCCCCNCSNCCCCCN+CCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20Cl2N3OS+
All Atoms:48
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:-19.485
Area:631.444
Solvation:-35.2711
Coulombic:-21.3857
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:433.375
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.58
LogP (Chemaxon):5.35

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Descriptor Annotations

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