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Chemical ID: 4512841

Chemical ID:

4512841

Name [?]:

3-butyl-5-[2-(3-methylthiazolidin-2-ylidene)ethylidene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCCCN1C(=O)C(=CC=C2N(CCS2)C)SC1=S

InChi [?]:

InChI=1/C13H18N2OS3/c1-3-4-7-15-12(16)10(19-13(15)17)5-6-11-14(2)8-9-18-11/h5-6H,3-4,7-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,3,9,10,4,13,14,8,11,6,18,12,5,7,19,15,17/rA:19cCCCCNCOCCCCNCCSCSCS/rB:s1;s2;s3;s4;s5;d6;s6;w8;s9;w10;s11;s12;s13;s11s14;s12;s8;s5s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₂OS₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1258
Area:	512.551
Solvation:	-1.68793
Coulombic:	-26.3901

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	4
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	314.493
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.51
LogP (Chemaxon):	3.23

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