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Chemical ID: 6949024

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4ccccc4OC)C

Chemical ID:

6949024

Name [?]:

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

SMILES [?]:

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4ccccc4OC)C

InChi [?]:

InChI=1/C26H27N5O2S/c1-4-5-8-18-11-13-19(14-12-18)31-29-22-15-17(2)21(16-23(22)30-31)27-26(34)28-25(32)20-9-6-7-10-24(20)33-3/h6-7,9-16H,4-5,8H2,1-3H3,(H2,27,28,32,34)

InChi Info:

AuxInfo=1/1/N:1,34,33,2,3,28,29,4,27,30,6,10,7,9,14,17,15,5,8,26,16,13,18,31,24,21,20,23,12,19,11,25,32,22/E:(11,12)(13,14)/rA:34nCCCCCCCCCCNNCCCCCCNNCSNCOCCCCCCOCC/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;s31;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₅O₂S
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1677
Area:	731.188
Solvation:	-5.11194
Coulombic:	-46.3474

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.591
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.8
LogP (Chemaxon):	5.89

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