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Chemical ID: 6949077

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4ccc(c(c4)Cl)C)C

Chemical ID:

6949077

Name [?]:

N-[[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]thiocarbamoyl]-3-chloro-4-methyl-benzamide

SMILES [?]:

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)c4ccc(c(c4)Cl)C)C

InChi [?]:

InChI=1/C26H26ClN5OS/c1-4-5-6-18-8-11-20(12-9-18)32-30-23-13-17(3)22(15-24(23)31-32)28-26(34)29-25(33)19-10-7-16(2)21(27)14-19/h7-15H,4-6H2,1-3H3,(H2,28,29,33,34)

InChi Info:

AuxInfo=1/1/N:1,33,34,2,3,4,28,6,10,27,7,9,14,31,17,29,15,5,26,8,30,16,13,18,24,21,32,20,23,12,19,11,25,22/E:(8,9)(11,12)/rA:34nCCCCCCCCCCNNCCCCCCNNCSNCOCCCCCCClCC/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;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆ClN₅OS
All Atoms:	60
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	15.7256
Area:	752.516
Solvation:	-3.08729
Coulombic:	-40.9132

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.036
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	8.73
LogP (Chemaxon):	7.13

Name Annotations

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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