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Chemical ID: 6828786

Chemical ID:

6828786

Name [?]:

1-benzyl-3-(4-ethylphenyl)-1-(3-pyridylmethyl)thiourea

SMILES [?]:

CCc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3cccnc3

InChi [?]:

InChI=1/C22H23N3S/c1-2-18-10-12-21(13-11-18)24-22(26)25(16-19-7-4-3-5-8-19)17-20-9-6-14-23-15-20/h3-15H,2,16-17H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,17,16,18,23,15,19,22,4,8,5,7,24,26,13,20,3,14,21,6,10,25,9,12,11/E:(4,5)(7,8)(10,11)(12,13)/rA:26nCCCCCCCCNCSNCCCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃S
All Atoms:	49
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0756
Area:	580.675
Solvation:	-2.44133
Coulombic:	-27.2702

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	361.504
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.32
LogP (Chemaxon):	5.43

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