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Chemical ID: 4497747

Cc1cccc(c1C)N2C3CS(=O)(=O)CC3N(C2=S)c4ccccc4

Chemical ID:

4497747

Name [?]:

8-(2,3-dimethylphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione

SMILES [?]:

Cc1cccc(c1C)N2C3CS(=O)(=O)CC3N(C2=S)c4ccccc4

InChi [?]:

InChI=1/C19H20N2O2S2/c1-13-7-6-10-16(14(13)2)21-18-12-25(22,23)11-17(18)20(19(21)24)15-8-4-3-5-9-15/h3-10,17-18H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,23,22,24,4,3,21,25,5,15,11,2,7,20,6,16,10,18,17,9,13,14,19,12/E:(4,5)(8,9)(22,23)/CRV:25.6/rA:25cCCCCCCCCNCCSOOCCNCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;s11;d12;d12;s12;s10s15;s16;s9s17;d18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₂O₂S₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	2

ZAP Information [?]

Total:	10.4187
Area:	540.638
Solvation:	-3.0973
Coulombic:	-17.6459

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	372.506
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.69
LogP (Chemaxon):	3.33

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