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Chemical ID: 6290446

Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4

Chemical ID:

6290446

Name [?]:

1-(benzo[1,3]dioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-thiourea

SMILES [?]:

Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C24H23FN2O3S/c1-16-3-9-20(22(11-16)28-2)26-24(31)27(13-17-4-7-19(25)8-5-17)14-18-6-10-21-23(12-18)30-15-29-21/h3-12H,13-15H2,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,9,3,16,20,24,17,19,4,25,7,28,14,22,30,2,15,23,18,5,26,6,27,11,21,10,13,8,31,29,12/E:(4,5)(7,8)/rA:31nCCCCCCCOCNCSNCCCCCCCFCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃FN₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.554
Area:	640.311
Solvation:	-5.45373
Coulombic:	-49.0857

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	438.516
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.94
LogP (Chemaxon):	5.92

Name Annotations

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

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