Chemical ID: 3994666

CCc1cc2c(s1)nc(n(c2=O)C)S
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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