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Chemical ID: 4444050

Chemical ID:

4444050

Name [?]:

(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)-methanethione

SMILES [?]:

CCN1CCN(CC1)C(=S)c2ccc(cc2)OC

InChi [?]:

InChI=1/C14H20N2OS/c1-3-15-8-10-16(11-9-15)14(18)12-4-6-13(17-2)7-5-12/h4-7H,3,8-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,12,16,13,15,4,8,5,7,11,14,9,3,6,17,10/E:(4,5)(6,7)(8,9)(10,11)/rA:18nCCNCCNCCCSCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₂OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.75205
Area:	453.914
Solvation:	-2.5958
Coulombic:	-20.4935

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	264.387
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.48
LogP (Chemaxon):	1.82

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value