Chemical ID: 6316579

COC(=O)c1ccccc1NC(=S)N(CCCn2ccnc2)Cc3ccccc3F
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

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Descriptor Annotations

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