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Chemical ID: 6949063

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4ccc(cc4)Cl)C

Chemical ID:

6949063

Name [?]:

N-[[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]thiocarbamoyl]-4-chloro-benzamide

SMILES [?]:

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4ccc(cc4)Cl)C

InChi [?]:

InChI=1/C25H24ClN5OS/c1-3-4-5-17-6-12-20(13-7-17)31-29-22-14-16(2)21(15-23(22)30-31)27-25(33)28-24(32)18-8-10-19(26)11-9-18/h6-15H,3-5H2,1-2H3,(H2,27,28,32,33)

InChi Info:

AuxInfo=1/1/N:1,33,2,3,4,6,10,27,31,28,30,7,9,14,17,15,5,26,29,8,16,13,18,24,21,32,20,23,12,19,11,25,22/E:(6,7)(8,9)(10,11)(12,13)/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;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄ClN₅OS
All Atoms:	57
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2616
Area:	734.788
Solvation:	-3.10813
Coulombic:	-41.0569

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

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value