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Chemical ID: 5187173
Chemical ID:
5187173
Name [?]:
4-allyl-7-(3,4-dimethylphenyl)-8-methyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)CC=C)C
InChi [?]:
InChI=1/C18H18N2OS/c1-5-8-20-10-19-17-16(18(20)21)15(13(4)22-17)14-7-6-11(2)12(3)9-14/h5-7,9-10H,1,8H2,2-4H3
InChi Info:
AuxInfo=1/0/N:21,1,8,22,20,3,4,19,6,17,2,7,10,5,9,13,12,14,18,16,15,11/rA:22nCCCCCCCCCCSCCCONCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6159 |
Area: | 500.869 |
Solvation: | -1.90583 |
Coulombic: | -24.7107 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 310.414 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.39 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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