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Chemical ID: 6317178
Chemical ID:
6317178
Name [?]:
3-(3-chloro-4-methoxy-phenyl)-1-cyclopentyl-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1Cl)NC(=S)N(Cc2ccc(cc2)F)C3CCCC3
InChi [?]:
InChI=1/C20H22ClFN2OS/c1-25-19-11-10-16(12-18(19)21)23-20(26)24(17-4-2-3-5-17)13-14-6-8-15(22)9-7-14/h6-12,17H,2-5,13H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,24,25,23,26,16,20,17,19,5,4,7,14,15,18,6,22,8,3,11,9,21,10,13,2,12/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCOCCCCCCClNCSNCCCCCCCFCCCCC/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;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClFN2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6864 |
Area: | 569.65 |
Solvation: | -3.55489 |
Coulombic: | -32.7713 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.919 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.92 |
LogP (Chemaxon): | 5.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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