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Chemical ID: 4619386

Chemical ID:

4619386

Name [?]:

1-indolin-1-yl-2-(4-methylpyrimidin-2-yl)sulfanyl-ethanone

SMILES [?]:

Cc1ccnc(n1)SCC(=O)N2CCc3c2cccc3

InChi [?]:

InChI=1/C15H15N3OS/c1-11-6-8-16-15(17-11)20-10-14(19)18-9-7-12-4-2-3-5-13(12)18/h2-6,8H,7,9-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,18,20,17,3,14,4,13,9,2,15,16,10,6,5,7,12,11,8/rA:20nCCCCNCNSCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s14;s12s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅N₃OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.84184
Area:	467.972
Solvation:	-2.85747
Coulombic:	-26.6724

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	285.365
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.34
LogP (Chemaxon):	1.93

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