Chemical ID: 4720229

Cn1c(=O)cc(nc1SCc2ccccc2C#N)C(F)(F)F
Chemical ID:
4720229
Name [?]:
2-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
Cn1c(=O)cc(nc1SCc2ccccc2C#N)C(F)(F)F
InChi [?]:
InChI=1/C14H10F3N3OS/c1-20-12(21)6-11(14(15,16)17)19-13(20)22-8-10-5-3-2-4-9(10)7-18/h2-6H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,5,17,10,16,11,6,3,8,19,20,21,22,18,7,2,4,9/E:(15,16,17)/rA:22nCNCOCCNCSCCCCCCCCNCFFF/rB:s1;s2;d3;s3;d5;s6;s2d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;t17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H10F3N3OS
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.18428
Area:488.132
Solvation:-3.01901
Coulombic:-45.3549
Bond Count [?]
All:23
Single:16
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:325.31
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.34
LogP (Chemaxon):3.82

Name Annotations

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Descriptor Annotations

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