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Chemical ID: 4033205

Chemical ID:

4033205

Name [?]:

3-(1-benzyl-4-piperidyl)-1-(2-ethoxyphenyl)-thiourea

SMILES [?]:

CCOc1ccccc1NC(=S)NC2CCN(CC2)Cc3ccccc3

InChi [?]:

InChI=1/C21H27N3OS/c1-2-25-20-11-7-6-10-19(20)23-21(26)22-18-12-14-24(15-13-18)16-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H2,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,7,6,22,26,8,5,15,19,16,18,20,21,14,9,4,11,13,10,17,3,12/E:(4,5)(8,9)(12,13)(14,15)/rA:26nCCOCCCCCCNCSNCCCNCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇N₃OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.878
Area:	603.249
Solvation:	-3.20325
Coulombic:	-39.2128

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	369.525
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.13
LogP (Chemaxon):	3.92

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