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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

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