2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile

C12H8FN3OS — CID 114012409

IUPAC2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cc(CSc2nccc(=O)[nH]2)ccc1F
InChIInChI=1S/C12H8FN3OS/c13-10-2-1-8(5-9(10)6-14)7-18-12-15-4-3-11(17)16-12/h1-5H,7H2,(H,15,16,17)
InChIKeyNPKPOYWVMJQNCI-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.07
Rot. Bonds3

About 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile

2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 114012409) has the molecular formula C12H8FN3OS and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID114012409
Molecular FormulaC12H8FN3OS
Molecular Weight261.28 g/mol
Exact Mass261.04
IUPAC Name2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cc(CSc2nccc(=O)[nH]2)ccc1F
InChIInChI=1S/C12H8FN3OS/c13-10-2-1-8(5-9(10)6-14)7-18-12-15-4-3-11(17)16-12/h1-5H,7H2,(H,15,16,17)
InChIKeyNPKPOYWVMJQNCI-UHFFFAOYSA-N
XLogP2.07
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 136938552
2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 106698582
2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 103758889
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 63098945
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 60731037
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 107459092
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107878464

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 114012409) is 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile is N#Cc1cc(CSc2nccc(=O)[nH]2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is NPKPOYWVMJQNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3OS/c13-10-2-1-8(5-9(10)6-14)7-18-12-15-4-3-11(17)16-12/h1-5H,7H2,(H,15,16,17).
What are the key properties of 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 114012409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).