Chemical ID: 6050246

CCc1cc(=O)n(c(n1)SCc2ccccc2)C
Chemical ID:
6050246
Name [?]:
2-benzylsulfanyl-6-ethyl-3-methyl-pyrimidin-4-one
SMILES [?]:
CCc1cc(=O)n(c(n1)SCc2ccccc2)C
InChi [?]:
InChI=1/C14H16N2OS/c1-3-12-9-13(17)16(2)14(15-12)18-10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,15,14,16,13,17,4,11,12,3,5,8,9,7,6,10/E:(5,6)(7,8)/rA:18nCCCCCONCNSCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s7;s3d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H16N2OS
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.55276
Area:457.616
Solvation:-1.88764
Coulombic:-24.2358
Bond Count [?]
All:19
Single:13
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:260.356
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.17
LogP (Chemaxon):3.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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