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Chemical ID: 5122930

Chemical ID:

5122930

Name [?]:

3-phenethyl-9-thioxo-3,8,10-triazaspiro[5.5]undecane-7,11-dione

SMILES [?]:

c1ccc(cc1)CCN2CCC3(CC2)C(=O)NC(=S)NC3=O

InChi [?]:

InChI=1/C16H19N3O2S/c20-13-16(14(21)18-15(22)17-13)7-10-19(11-8-16)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,17,18,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,7,11,13,8,10,14,4,15,21,18,12,17,20,9,16,22,19/E:(2,3)(4,5)(7,8)(10,11)(13,14)(17,18)(20,21)/rA:22nCCCCCCCCNCCCCCCONCSNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;d18;s18;s12s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2155
Area:	506.026
Solvation:	-2.43517
Coulombic:	-47.4958

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	317.407
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.93
LogP (Chemaxon):	0.94

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