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Chemical ID: 6193741

Chemical ID:

6193741

Name [?]:

N-(2,5-dimethoxyphenyl)-2-(3-pyridyl)piperidine-1-carbothioamide

SMILES [?]:

COc1ccc(c(c1)NC(=S)N2CCCCC2c3cccnc3)OC

InChi [?]:

InChI=1/C19H23N3O2S/c1-23-15-8-9-18(24-2)16(12-15)21-19(25)22-11-4-3-7-17(22)14-6-5-10-20-13-14/h5-6,8-10,12-13,17H,3-4,7,11H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,25,15,14,20,19,16,4,5,21,13,8,23,18,3,7,17,6,10,22,9,12,2,24,11/rA:25cCOCCCCCCNCSNCCCCCCCCCNCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;s18;d19;s20;d21;d18s22;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₃O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	8.46165
Area:	509.336
Solvation:	-4.27175
Coulombic:	-38.5964

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	357.471
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.51
LogP (Chemaxon):	3.08

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