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Chemical ID: 6175656

COc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4

Chemical ID:

6175656

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C23H21FN2O3S/c1-27-20-9-7-19(8-10-20)25-23(30)26(13-16-2-5-18(24)6-3-16)14-17-4-11-21-22(12-17)29-15-28-21/h2-12H,13-15H2,1H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,15,19,23,16,18,5,7,4,8,24,27,13,21,29,14,22,17,6,3,25,26,10,20,9,12,2,30,28,11/E:(2,3)(5,6)(7,8)(9,10)/rA:30nCOCCCCCCNCSNCCCCCCCFCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁FN₂O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.048
Area:	622.391
Solvation:	-5.51175
Coulombic:	-48.3661

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.489
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.51
LogP (Chemaxon):	5.45

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