ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6176776

Chemical ID:

6176776

Name [?]:

5-[(4-dimethylaminophenyl)methylene]-6-hydroxy-2-thioxo-pyrimidin-4-one

SMILES [?]:

CN(C)c1ccc(cc1)C=C2C(=O)NC(=S)N=C2O

InChi [?]:

InChI=1/C13H13N3O2S/c1-16(2)9-5-3-8(4-6-9)7-10-11(17)14-13(19)15-12(10)18/h3-7H,1-2H3,(H2,14,15,17,18,19)

InChi Info:

AuxInfo=1/1/N:1,3,6,8,5,9,10,7,4,11,12,18,15,14,17,2,13,19,16/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/rA:19nCNCCCCCCCCCCONCSNCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s15;s11d17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.68214
Area:	453.034
Solvation:	-2.6437
Coulombic:	-50.8913

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	275.327
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.13
LogP (Chemaxon):	2.18

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