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Chemical ID: 6875361
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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