Chemical ID: 6949058

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4cccc(c4)Cl)C
Chemical ID:
6949058
Name [?]:
N-[[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]thiocarbamoyl]-3-chloro-benzamide
SMILES [?]:
CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4cccc(c4)Cl)C
InChi [?]:
InChI=1/C25H24ClN5OS/c1-3-4-6-17-9-11-20(12-10-17)31-29-22-13-16(2)21(15-23(22)30-31)27-25(33)28-24(32)18-7-5-8-19(26)14-18/h5,7-15H,3-4,6H2,1-2H3,(H2,27,28,32,33)
InChi Info:
AuxInfo=1/1/N:1,33,2,3,28,4,27,29,6,10,7,9,14,31,17,15,5,26,30,8,16,13,18,24,21,32,20,23,12,19,11,25,22/E:(9,10)(11,12)/rA:33nCCCCCCCCCCNNCCCCCCNNCSNCOCCCCCCClC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s15;d16;s13s17;s11d18;s16;s20;d21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H24ClN5OS
All Atoms:57
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:15.2477
Area:734.971
Solvation:-3.12656
Coulombic:-40.996
Bond Count [?]
All:36
Single:24
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:478.01
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:8.51
LogP (Chemaxon):6.66

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Descriptor Annotations

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