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Chemical ID: 6316913
Chemical ID:
6316913
Name [?]:
methyl 2-[cyclopropyl-[(2-fluorophenyl)methyl]thiocarbamoyl]aminobenzoate
SMILES [?]:
COC(=O)c1ccccc1NC(=S)N(Cc2ccccc2F)C3CC3
InChi [?]:
InChI=1/C19H19FN2O2S/c1-24-18(23)15-7-3-5-9-17(15)21-19(25)22(14-10-11-14)12-13-6-2-4-8-16(13)20/h2-9,14H,10-12H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,18,7,19,8,17,6,20,9,24,25,15,16,23,5,21,10,3,12,22,11,14,4,2,13/E:(10,11)/rA:25nCOCOCCCCCCNCSNCCCCCCCFCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19FN2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5352 |
Area: | 524.234 |
Solvation: | -2.57065 |
Coulombic: | -45.5488 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 358.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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