Chemical ID: 6317178

COc1ccc(cc1Cl)NC(=S)N(Cc2ccc(cc2)F)C3CCCC3
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

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