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Chemical ID: 6491463

Chemical ID:

6491463

Name [?]:

2-(4-phenylpyrimidin-2-yl)sulfanylacetamide

SMILES [?]:

c1ccc(cc1)c2ccnc(n2)SCC(=O)N

InChi [?]:

InChI=1/C12H11N3OS/c13-11(16)8-17-12-14-7-6-10(15-12)9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,8,9,14,4,7,15,11,17,10,12,16,13/E:(2,3)(4,5)/rA:17nCCCCCCCCCNCNSCCON/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁N₃OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.98103
Area:	436.767
Solvation:	-2.93815
Coulombic:	-37.1868

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	245.301
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	0.98
LogP (Chemaxon):	1.69

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