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Chemical ID: 5554965

Chemical ID:

5554965

Name [?]:

3-(1-benzyl-4-piperidyl)-1-(4-methoxyphenyl)-thiourea

SMILES [?]:

COc1ccc(cc1)NC(=S)NC2CCN(CC2)Cc3ccccc3

InChi [?]:

InChI=1/C20H25N3OS/c1-24-19-9-7-17(8-10-19)21-20(25)22-18-11-13-23(14-12-18)15-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3,(H2,21,22,25)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,21,25,5,7,4,8,14,18,15,17,19,20,6,13,3,10,9,12,16,2,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCOCCCCCCNCSNCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₃OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2207
Area:	578.368
Solvation:	-3.23845
Coulombic:	-38.196

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	355.498
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.71
LogP (Chemaxon):	3.58

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