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Chemical ID: 4110953

Chemical ID:

4110953

Name [?]:

2-[4-(1-piperidylcarbothioyl)phenoxy]-1-pyrrolidin-1-yl-ethanone

SMILES [?]:

c1cc(ccc1C(=S)N2CCCCC2)OCC(=O)N3CCCC3

InChi [?]:

InChI=1/C18H24N2O2S/c21-17(19-10-4-5-11-19)14-22-16-8-6-15(7-9-16)18(23)20-12-2-1-3-13-20/h6-9H,1-5,10-14H2

InChi Info:

AuxInfo=1/0/N:12,11,13,21,22,1,5,2,4,20,23,10,14,16,6,3,17,7,19,9,18,15,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:23nCCCCCCCSNCCCCCOCCONCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s3;s15;s16;d17;s17;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₂O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.62389
Area:	546.433
Solvation:	-4.03692
Coulombic:	-31.725

Bond Count [?]

All:	25
Single:	20
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	332.461
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.1
LogP (Chemaxon):	1.89

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