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Chemical ID: 4202556

Chemical ID:

4202556

Name [?]:

3-(benzo[1,3]dioxol-5-ylmethyl)-1-(2-fluorophenyl)-thiourea

SMILES [?]:

c1ccc(c(c1)NC(=S)NCc2ccc3c(c2)OCO3)F

InChi [?]:

InChI=1/C15H13FN2O2S/c16-11-3-1-2-4-12(11)18-15(21)17-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H2,17,18,21)

InChi Info:

AuxInfo=1/1/N:2,1,3,6,13,14,17,11,19,12,4,5,15,16,8,21,10,7,20,18,9/rA:21nCCCCCCNCSNCCCCCCCOCOF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃FN₂O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.52559
Area:	485.168
Solvation:	-3.60361
Coulombic:	-46.1757

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	304.34
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.32
LogP (Chemaxon):	3.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value