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Chemical ID: 6128126

COc1ccc(cc1)CN(Cc2ccc(cc2)F)C(=S)Nc3ccc(cc3)Cl

Chemical ID:

6128126

Name [?]:

3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

SMILES [?]:

COc1ccc(cc1)CN(Cc2ccc(cc2)F)C(=S)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H20ClFN2OS/c1-27-21-12-4-17(5-13-21)15-26(14-16-2-8-19(24)9-3-16)22(28)25-20-10-6-18(23)7-11-20/h2-13H,14-15H2,1H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,13,17,5,7,24,26,14,16,23,27,4,8,11,9,12,6,25,15,22,3,19,28,18,21,10,2,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28nCOCCCCCCCNCCCCCCCFCSNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s10;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀ClFN₂OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4533
Area:	617.278
Solvation:	-3.9787
Coulombic:	-33.623

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	414.924
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.37
LogP (Chemaxon):	6.29

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value