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Chemical ID: 6175171
Chemical ID:
6175171
Name [?]:
1-[(2-chloro-6-fluoro-phenyl)methyl]-3-(2-ethoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)N(Cc2cccnc2)Cc3c(cccc3Cl)F
InChi [?]:
InChI=1/C22H21ClFN3OS/c1-2-28-21-11-4-3-10-20(21)26-22(29)27(14-16-7-6-12-25-13-16)15-17-18(23)8-5-9-19(17)24/h3-13H,2,14-15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,25,17,16,26,24,8,5,18,20,14,21,15,22,27,23,9,4,11,28,29,19,10,13,3,12/rA:29nCCOCCCCCCNCSNCCCCCNCCCCCCCCClF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClFN3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0221 |
Area: | 609.949 |
Solvation: | -4.2266 |
Coulombic: | -37.5082 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.939 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.54 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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