Chemical ID: 6312017

c1cc(ccc1CN(CCN2CCOCC2)C(=S)Nc3ccc(cc3Cl)Cl)F
Chemical ID:
6312017
Name [?]:
3-(2,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-1-(2-morpholinoethyl)thiourea
SMILES [?]:
c1cc(ccc1CN(CCN2CCOCC2)C(=S)Nc3ccc(cc3Cl)Cl)F
InChi [?]:
InChI=1/C20H22Cl2FN3OS/c21-16-3-6-19(18(22)13-16)24-20(28)26(8-7-25-9-11-27-12-10-25)14-15-1-4-17(23)5-2-15/h1-6,13H,7-12,14H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,5,22,2,4,21,10,9,12,16,13,15,24,7,6,23,3,25,20,17,27,26,28,19,11,8,14,18/E:(1,2)(4,5)(9,10)(11,12)/rA:28nCCCCCCCNCCNCCOCCCSNCCCCCCClClF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22Cl2FN3OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.0854
Area:644.375
Solvation:-4.02393
Coulombic:-38.6625
Bond Count [?]
All:30
Single:23
Double:7
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:442.378
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.82
LogP (Chemaxon):4.27

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Descriptor Annotations

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