ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6128136

COc1ccc(cc1)CN(Cc2ccccc2F)C(=S)Nc3ccc(cc3)Cl

Chemical ID:

6128136

Name [?]:

3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

SMILES [?]:

COc1ccc(cc1)CN(Cc2ccccc2F)C(=S)Nc3ccc(cc3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,14,15,13,16,5,7,24,26,23,27,4,8,9,11,6,12,25,22,3,17,19,28,18,21,10,2,20/E:(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;s17;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:	11.5541
Area:	599.102
Solvation:	-3.42348
Coulombic:	-34.2033

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