Chemical ID: 6875361

CCn1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
Chemical ID:
6875361
Name [?]:
4-ethyl-8-methyl-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCn1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C16H16N2OS/c1-4-18-9-17-15-14(16(18)19)13(11(3)20-15)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,13,2,16,18,15,19,4,17,11,14,10,7,6,8,5,3,9,12/E:(5,6)(7,8)/rA:20nCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s3s7;d8;s7;d10;s6s11;s11;s10;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N2OS
All Atoms:36
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.6686
Area:460.709
Solvation:-1.84913
Coulombic:-23.3807
Bond Count [?]
All:22
Single:15
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:284.377
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.76
LogP (Chemaxon):3.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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