Chemical ID: 6854197

CCCCn1cnc2c(c1=O)cc(s2)CC
Chemical ID:
6854197
Name [?]:
4-butyl-8-ethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCCCn1cnc2c(c1=O)cc(s2)CC
InChi [?]:
InChI=1/C12H16N2OS/c1-3-5-6-14-8-13-11-10(12(14)15)7-9(4-2)16-11/h7-8H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,3,4,12,6,13,9,8,10,7,5,11,14/rA:16nCCCCNCNCCCOCCSCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s13;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H16N2OS
All Atoms:32
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:9.25518
Area:430.155
Solvation:-1.49869
Coulombic:-23.3019
Bond Count [?]
All:17
Single:13
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:236.334
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:1.64
LogP (Chemaxon):2.64

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Descriptor Annotations

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