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Chemical ID: 6873224

Chemical ID:

6873224

Name [?]:

3-isobutyl-8-methyl-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one

SMILES [?]:

Cc1c(c2c(s1)ncn(c2=O)CC(C)C)c3ccccc3

InChi [?]:

InChI=1/C17H18N2OS/c1-11(2)9-19-10-18-16-15(17(19)20)14(12(3)21-16)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:14,15,1,19,18,20,17,21,12,8,13,2,16,3,4,5,10,7,9,11,6/E:(1,2)(5,6)(7,8)/rA:21nCCCCCSNCNCOCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s13;s13;s3;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂OS
All Atoms:	39
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0517
Area:	472.788
Solvation:	-1.76797
Coulombic:	-24.3287

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	298.404
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.98
LogP (Chemaxon):	3.86

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