ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5881993

Chemical ID:

5881993

Name [?]:

1-(4-cyanophenyl)-3-thiazol-2-yl-urea

SMILES [?]:

c1cc(ccc1C#N)NC(=O)Nc2nccs2

InChi [?]:

InChI=1/C11H8N4OS/c12-7-8-1-3-9(4-2-8)14-10(16)15-11-13-5-6-17-11/h1-6H,(H2,13,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,15,16,7,6,3,10,13,8,14,9,12,11,17/E:(1,2)(3,4)/rA:17nCCCCCCCNNCONCNCCS/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s10;s12;d13;s14;d15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈N₄OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.83481
Area:	433.487
Solvation:	-3.00237
Coulombic:	-41.9779

Bond Count [?]

All:	18
Single:	11
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	244.274
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.78
LogP (Chemaxon):	2.58

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