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Chemical ID: 4208761

Chemical ID:

4208761

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)F)NC(=S)NCc2ccc3c(c2)OCO3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,6,2,14,15,18,4,12,20,13,5,3,16,17,9,7,11,8,21,19,10/rA:21nCCCCCCFNCSNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.51802
Area:	485.333
Solvation:	-3.61531
Coulombic:	-45.2507

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):	3.68

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

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Chemical Mix	Source	External ID	Descriptor	Value