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Chemical ID: 4435368

Chemical ID:

4435368

Name [?]:

3-(4-fluorophenyl)-1-(6-methylbenzothiazol-2-yl)-urea

SMILES [?]:

Cc1ccc2c(c1)sc(n2)NC(=O)Nc3ccc(cc3)F

InChi [?]:

InChI=1/C15H12FN3OS/c1-9-2-7-12-13(8-9)21-15(18-12)19-14(20)17-11-5-3-10(16)4-6-11/h2-8H,1H3,(H2,17,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,3,17,19,16,20,4,7,2,18,15,5,6,12,9,21,14,10,11,13,8/E:(3,4)(5,6)/rA:21nCCCCCCCSCNNCONCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂FN₃OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.76609
Area:	481.305
Solvation:	-3.26653
Coulombic:	-44.0135

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	301.34
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.99
LogP (Chemaxon):	5.15

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value