ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4151598

Chemical ID:

4151598

Name [?]:

2-(p-tolylmethylsulfanyl)-3H-pyrimidin-4-one

SMILES [?]:

Cc1ccc(cc1)CSc2[nH]c(=O)ccn2

InChi [?]:

InChI=1/C12H12N2OS/c1-9-2-4-10(5-3-9)8-16-12-13-7-6-11(15)14-12/h2-7H,8H2,1H3,(H,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,14,15,8,2,5,12,10,16,11,13,9/E:(2,3)(4,5)/rA:16nCCCCCCCCSCNCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;d14;d10s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂OS
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.41505
Area:	420.738
Solvation:	-2.10341
Coulombic:	-27.5111

Bond Count [?]

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

Chemical Properties

Molecular Weight:	232.303
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	1.66
LogP (Chemaxon):	2.94

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