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Chemical ID: 5847486

Chemical ID:

5847486

Name [?]:

2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N,N-diethyl-acetamide

SMILES [?]:

CCc1c2c(c(c(n1)SCC(=O)N(CC)CC)C#N)CCCC2

InChi [?]:

InChI=1/C18H25N3OS/c1-4-16-14-10-8-7-9-13(14)15(11-19)18(20-16)23-12-17(22)21(5-2)6-3/h4-10,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,15,17,2,14,16,21,22,20,23,18,10,5,4,6,3,11,7,19,8,13,12,9/E:(2,3)(5,6)/rA:23nCCCCCCCNSCCONCCCCCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;s14;s13;s16;s6;t18;s5;s20;s21;s4s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅N₃OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.238
Area:	554.047
Solvation:	-2.61314
Coulombic:	-25.2329

Bond Count [?]

All:	24
Single:	19
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	331.477
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.04
LogP (Chemaxon):	3.46

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