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Chemical ID: 6290461

Cc1ccc(c(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3cccnc3)OC

Chemical ID:

6290461

Name [?]:

1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methyl-phenyl)-1-(3-pyridylmethyl)thiourea

SMILES [?]:

Cc1ccc(c(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3cccnc3)OC

InChi [?]:

InChI=1/C22H22FN3OS/c1-16-5-10-21(27-2)20(12-16)25-22(28)26(15-18-4-3-11-24-13-18)14-17-6-8-19(23)9-7-17/h3-13H,14-15H2,1-2H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,28,23,22,3,14,18,15,17,4,24,7,26,12,20,2,13,21,16,6,5,9,19,25,8,11,27,10/E:(6,7)(8,9)/rA:28nCCCCCCCNCSNCCCCCCCFCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;s21;d22;s23;d24;d21s25;s5;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂FN₃OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4945
Area:	600.743
Solvation:	-4.52404
Coulombic:	-36.9902

Bond Count [?]

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

Chemical Properties

Molecular Weight:	395.494
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.93
LogP (Chemaxon):	4.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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