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Chemical ID: 6175502

COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4

Chemical ID:

6175502

Name [?]:

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

SMILES [?]:

COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,6,4,15,19,23,16,18,24,27,8,13,21,29,14,22,17,7,3,25,26,10,20,9,12,2,30,28,11/E:(5,6)(8,9)/rA:30nCOCCCCCCNCSNCCCCCCCFCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;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:	10.0398
Area:	623.599
Solvation:	-5.55021
Coulombic:	-48.4775

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

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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