Chemical ID: 5187173

Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)CC=C)C
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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