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Chemical ID: 6147232

CC(C)c1cccc(c1NC2=NS(=O)(=O)c3c2cccc3)C(C)C

Chemical ID:

6147232

Name [?]:

N-(2,6-diisopropylphenyl)-9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-amine

SMILES [?]:

CC(C)c1cccc(c1NC2=NS(=O)(=O)c3c2cccc3)C(C)C

InChi [?]:

InChI=1/C19H22N2O2S/c1-12(2)14-9-7-10-15(13(3)4)18(14)20-19-16-8-5-6-11-17(16)24(22,23)21-19/h5-13H,1-4H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,3,23,24,19,20,6,18,5,7,21,2,22,4,8,17,16,9,11,10,12,14,15,13/E:(1,2,3,4)(9,10)(12,13)(14,15)(22,23)/CRV:24.6/rA:24nCCCCCCCCCNCNSOOCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;d13;d13;s13;s11s16;d17;s18;d19;d16s20;s8;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.032
Area:	523.363
Solvation:	-2.05204
Coulombic:	-20.6909

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	342.456
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.04
LogP (Chemaxon):	5.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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