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Chemical ID: 3994782
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
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Experimental Annotations
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Descriptor Annotations
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