Chemical ID: 6829651

COc1ccc(cc1Cl)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
Chemical ID:
6829651
Name [?]:
3-(3-chloro-4-methoxy-phenyl)-1-[(2-chlorophenyl)methyl]-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1Cl)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C21H19Cl2N3OS/c1-27-20-9-8-17(11-19(20)23)25-21(28)26(13-15-5-4-10-24-12-15)14-16-6-2-3-7-18(16)22/h2-12H,13-14H2,1H3,(H,25,28)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,25,17,16,23,26,5,4,18,7,20,14,21,15,22,6,27,8,3,11,28,9,19,10,13,2,12/rA:28nCOCCCCCCClNCSNCCCCCN+CCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20Cl2N3OS+
All Atoms:48
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:-20.5778
Area:639.007
Solvation:-36.553
Coulombic:-19.9039
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

Name Annotations

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Descriptor Annotations

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