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Chemical ID: 6122688
Chemical ID:
6122688
Name [?]:
5-(allylthiocarbamoylimino)-2-(4-fluorophenyl)-N-methyl-thiadiazole-4-carboxamide
SMILES [?]:
CNC(=O)c1c(=NC(=S)NCC=C)sn(n1)c2ccc(cc2)F
InChi [?]:
InChI=1/C14H14FN5OS2/c1-3-8-17-14(22)18-13-11(12(21)16-2)19-20(23-13)10-6-4-9(15)5-7-10/h3-7H,1,8H2,2H3,(H,16,21)(H,17,22)
InChi Info:
AuxInfo=1/1/N:13,1,12,19,21,18,22,11,20,17,5,3,6,8,23,2,10,7,16,15,4,9,14/E:(4,5)(6,7)/rA:23nCNCOCCNCSNCCCSNNCCCCCCF/rB:s1;s2;d3;s3;s5;w6;s7;d8;s8;s10;s11;d12;s6;s14;d5s15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14FN5OS2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2854 |
Area: | 524.906 |
Solvation: | -2.83726 |
Coulombic: | -51.0308 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 351.424 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.79 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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