ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4143860

Chemical ID:

4143860

Name [?]:

1-(p-tolyl)-3-thiazol-2-yl-urea

SMILES [?]:

Cc1ccc(cc1)NC(=O)Nc2nccs2

InChi [?]:

InChI=1/C11H11N3OS/c1-8-2-4-9(5-3-8)13-10(15)14-11-12-6-7-16-11/h2-7H,1H3,(H2,12,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,14,15,2,5,9,12,13,8,11,10,16/E:(2,3)(4,5)/rA:16nCCCCCCCNCONCNCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁N₃OS
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.62863
Area:	412.757
Solvation:	-2.69029
Coulombic:	-39.1229

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	233.291
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.49
LogP (Chemaxon):	3.23

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