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Chemical ID: 6316579
Chemical ID:
6316579
Name [?]:
methyl 2-[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)thiocarbamoyl]aminobenzoate
SMILES [?]:
COC(=O)c1ccccc1NC(=S)N(CCCn2ccnc2)Cc3ccccc3F
InChi [?]:
InChI=1/C22H23FN4O2S/c1-29-21(28)18-8-3-5-10-20(18)25-22(30)27(13-6-12-26-14-11-24-16-26)15-17-7-2-4-9-19(17)23/h2-5,7-11,14,16H,6,12-13,15H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,26,7,27,8,16,25,6,28,9,20,17,15,19,23,22,24,5,29,10,3,12,30,21,11,18,14,4,2,13/rA:30nCOCOCCCCCCNCSNCCCNCCNCCCCCCCCF/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;d19;s20;s18d21;s14;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2004 |
Area: | 649.306 |
Solvation: | -4.03229 |
Coulombic: | -54.8864 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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