Chemical ID: 6803428

COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)F)C3CCCCC3
Chemical ID:
6803428
Name [?]:
1-cyclohexyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)F)C3CCCCC3
InChi [?]:
InChI=1/C21H25FN2OS/c1-25-20-9-5-6-18(14-20)23-21(26)24(19-7-3-2-4-8-19)15-16-10-12-17(22)13-11-16/h5-6,9-14,19H,2-4,7-8,15H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,5,6,22,26,4,15,19,16,18,8,13,14,17,7,21,3,10,20,9,12,2,11/E:(3,4)(7,8)(10,11)(12,13)/rA:26nCOCCCCCCNCSNCCCCCCCFCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25FN2OS
All Atoms:51
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.6415
Area:559.605
Solvation:-3.34862
Coulombic:-32.9816
Bond Count [?]
All:28
Single:21
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:372.5
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.87
LogP (Chemaxon):5.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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