2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile

C13H10FN3S — CID 64770255

IUPAC2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1ccc(N)nc1
InChIInChI=1S/C13H10FN3S/c14-11-2-1-9(6-15)10(5-11)8-18-12-3-4-13(16)17-7-12/h1-5,7H,8H2,(H2,16,17)
InChIKeyLNAOEVBPHXCTAZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.97
Rot. Bonds3

About 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile

2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 64770255) has the molecular formula C13H10FN3S and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID64770255
Molecular FormulaC13H10FN3S
Molecular Weight259.31 g/mol
Exact Mass259.06
IUPAC Name2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1ccc(N)nc1
InChIInChI=1S/C13H10FN3S/c14-11-2-1-9(6-15)10(5-11)8-18-12-3-4-13(16)17-7-12/h1-5,7H,8H2,(H2,16,17)
InChIKeyLNAOEVBPHXCTAZ-UHFFFAOYSA-N
XLogP2.97
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 43302207
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759983
4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile
CID 102668254
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
4-[(6-amino-3-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881760
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
5-[(2-fluorophenyl)methylsulfanyl]pyridin-2-amine
CID 43302227
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459175
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 64770255) is 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CSc1ccc(N)nc1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is LNAOEVBPHXCTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S/c14-11-2-1-9(6-15)10(5-11)8-18-12-3-4-13(16)17-7-12/h1-5,7H,8H2,(H2,16,17).
What are the key properties of 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 64770255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).