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Chemical ID: 3994666
Chemical ID:
3994666
Name [?]:
8-ethyl-3-methyl-4-sulfanyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
CCc1cc2c(s1)nc(n(c2=O)C)S
InChi [?]:
InChI=1/C9H10N2OS2/c1-3-5-4-6-7(14-5)10-9(13)11(2)8(6)12/h4H,3H2,1-2H3,(H,10,13)
InChi Info:
AuxInfo=1/1/N:1,13,2,4,3,5,6,11,9,8,10,12,14,7/rA:14nCCCCCCSNCNCOCS/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s9;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2OS2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.25999 |
Area: | 384.385 |
Solvation: | -1.34964 |
Coulombic: | -25.0839 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 226.321 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.68 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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