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Chemical ID: 6803427
Chemical ID:
6803427
Name [?]:
3-(3-chloro-4-methoxy-phenyl)-1-cyclohexyl-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1Cl)NC(=S)N(Cc2ccc(cc2)F)C3CCCCC3
InChi [?]:
InChI=1/C21H24ClFN2OS/c1-26-20-12-11-17(13-19(20)22)24-21(27)25(18-5-3-2-4-6-18)14-15-7-9-16(23)10-8-15/h7-13,18H,2-6,14H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,23,27,16,20,17,19,5,4,7,14,15,18,6,22,8,3,11,9,21,10,13,2,12/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCOCCCCCCClNCSNCCCCCCCFCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClFN2OS |
All Atoms: | 51 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1513 |
Area: | 587.964 |
Solvation: | -3.54783 |
Coulombic: | -33.0329 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.945 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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