Chemical ID: 3994782

Cn1c(=O)c2cc(sc2nc1S)c3ccccc3
Chemical ID:
3994782
Name [?]:
3-methyl-8-phenyl-4-sulfanyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
Cn1c(=O)c2cc(sc2nc1S)c3ccccc3
InChi [?]:
InChI=1/C13H10N2OS2/c1-15-12(16)9-7-10(8-5-3-2-4-6-8)18-11(9)14-13(15)17/h2-7H,1H3,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,6,13,5,7,9,3,11,10,2,4,12,8/E:(3,4)(5,6)/rA:18nCNCOCCCSCNCSCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;s2d10;s11;s7;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H10N2OS2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.46096
Area:444.065
Solvation:-1.64066
Coulombic:-26.526
Bond Count [?]
All:20
Single:13
Double:7
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:274.363
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.11
LogP (Chemaxon):3.39

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue