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Chemical ID: 6550862

Chemical ID:

6550862

Name [?]:

3-(4-methoxybenzothiazol-2-yl)-1-(p-tolyl)urea

SMILES [?]:

Cc1ccc(cc1)NC(=O)Nc2nc3c(cccc3s2)OC

InChi [?]:

InChI=1/C16H15N3O2S/c1-10-6-8-11(9-7-10)17-15(20)19-16-18-14-12(21-2)4-3-5-13(14)22-16/h3-9H,1-2H3,(H2,17,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,22,17,16,18,3,7,4,6,2,5,15,19,14,9,12,8,13,11,10,21,20/E:(6,7)(8,9)/rA:22nCCCCCCCNCONCNCCCCCCSOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s15;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₃O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.89727
Area:	504.601
Solvation:	-3.71776
Coulombic:	-48.3018

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	313.375
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.74
LogP (Chemaxon):	4.76

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