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Chemical ID: 4684153

Chemical ID:

4684153

Name [?]:

2-butylsulfanyl-N-(1,3-dimethylbutyl)-N'-phenyl-benzene-1,4-diamine

SMILES [?]:

CCCCSc1cc(ccc1NC(C)CC(C)C)Nc2ccccc2

InChi [?]:

InChI=1/C22H32N2S/c1-5-6-14-25-22-16-20(24-19-10-8-7-9-11-19)12-13-21(22)23-18(4)15-17(2)3/h7-13,16-18,23-24H,5-6,14-15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,17,18,14,2,3,23,22,24,21,25,9,10,4,15,7,16,13,20,8,11,6,12,19,5/E:(2,3)(8,9)(10,11)/rA:25cCCCCSCCCCCCNCCCCCCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s13;s15;s16;s16;s8;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₂N₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	14.18
Area:	627.976
Solvation:	-1.51936
Coulombic:	-27.4431

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	356.569
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	6.8
LogP (Chemaxon):	6.58

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