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Chemical ID: 6949020

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

Chemical ID:

6949020

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C28H31N5OS/c1-5-6-7-20-8-14-23(15-9-20)33-31-25-16-19(4)24(17-26(25)32-33)29-28(35)30-27(34)22-12-10-21(11-13-22)18(2)3/h8-18H,5-7H2,1-4H3,(H2,29,30,34,35)

InChi Info:

AuxInfo=1/1/N:1,33,34,35,2,3,4,6,10,28,30,27,31,7,9,14,17,32,15,5,29,26,8,16,13,18,24,21,20,23,12,19,11,25,22/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCCCCNNCCCCCCNNCSNCOCCCCCCCCCC/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;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁N₅OS
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	16.1608
Area:	766.86
Solvation:	-3.01072
Coulombic:	-41.6273

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.645
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	9.29
LogP (Chemaxon):	7.33

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

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

Chemical Mix	Source	External ID	Descriptor	Value