ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5594454

Chemical ID:

5594454

Name [?]:

2-(p-tolylmethyleneaminoimino)thiazolidin-4-one

SMILES [?]:

Cc1ccc(cc1)C=NN=C2NC(=O)CS2

InChi [?]:

InChI=1/C11H11N3OS/c1-8-2-4-9(5-3-8)6-12-14-11-13-10(15)7-16-11/h2-6H,7H2,1H3,(H,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,8,15,2,5,13,11,9,12,10,14,16/E:(2,3)(4,5)/rA:16nCCCCCCCCNNCNCOCS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;w10;s11;s12;d13;s13;s11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁N₃OS
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.11287
Area:	414.292
Solvation:	-2.24442
Coulombic:	-25.272

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	2
Rigid Segments:	3

Chemical Properties

Molecular Weight:	233.291
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.75
LogP (Chemaxon):	1.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value