3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile

C13H10FN3OS — CID 135933619

IUPAC3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(=O)[nH]c(SCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C13H10FN3OS/c1-8-4-12(18)17-13(16-8)19-7-10-3-2-9(6-15)5-11(10)14/h2-5H,7H2,1H3,(H,16,17,18)
InChIKeyWSZJQRYSMSTZJS-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.38
Rot. Bonds3

About 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile

3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 135933619) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID135933619
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(=O)[nH]c(SCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C13H10FN3OS/c1-8-4-12(18)17-13(16-8)19-7-10-3-2-9(6-15)5-11(10)14/h2-5H,7H2,1H3,(H,16,17,18)
InChIKeyWSZJQRYSMSTZJS-UHFFFAOYSA-N
XLogP2.38
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 136938552
4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17456629
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 60704214
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 28538828
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135473089
4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 166782421
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250
4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
CID 136706767
4-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135537907
methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
CID 137001452
4-methyl-2-[(4-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135559183
4-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17411325

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 135933619) is 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cc1cc(=O)[nH]c(SCc2ccc(C#N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is WSZJQRYSMSTZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c1-8-4-12(18)17-13(16-8)19-7-10-3-2-9(6-15)5-11(10)14/h2-5H,7H2,1H3,(H,16,17,18).
What are the key properties of 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 135933619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).