Chemical ID: 4205215

CCCCSc1[nH]c(=O)cc(n1)c2ccccc2
Chemical ID:
4205215
Name [?]:
2-butylsulfanyl-6-phenyl-3H-pyrimidin-4-one
SMILES [?]:
CCCCSc1[nH]c(=O)cc(n1)c2ccccc2
InChi [?]:
InChI=1/C14H16N2OS/c1-2-3-9-18-14-15-12(10-13(17)16-14)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,3,16,15,17,14,18,4,10,13,11,8,6,12,7,9,5/E:(5,6)(7,8)/rA:18nCCCCSCNCOCCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;d10;d6s11;s11;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H16N2OS
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:10.0077
Area:468.406
Solvation:-1.7025
Coulombic:-29.1716
Bond Count [?]
All:19
Single:13
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:260.356
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.33
LogP (Chemaxon):3.99

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Descriptor Annotations

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