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Chemical ID: 4238766

Chemical ID:

4238766

Name [?]:

(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)-methanethione

SMILES [?]:

CCOc1ccc(cc1)C(=S)N2CCN(CC2)C

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,18,2,6,8,5,9,14,16,13,17,7,4,10,15,12,3,11/E:(4,5)(6,7)(8,9)(10,11)/rA:18nCCOCCCCCCCSNCCNCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;s14;s15;s12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.89952
Area:	457.132
Solvation:	-2.52879
Coulombic:	-20.5708

Bond Count [?]

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

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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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value