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

C13H10FN3S — CID 43302207

IUPAC3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2ccc(N)nc2)c1
InChIInChI=1S/C13H10FN3S/c14-12-3-1-9(6-15)5-10(12)8-18-11-2-4-13(16)17-7-11/h1-5,7H,8H2,(H2,16,17)
InChIKeyIMNVIDOCTIUYTH-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.97
Rot. Bonds3

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

3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 43302207) has the molecular formula C13H10FN3S and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID43302207
Molecular FormulaC13H10FN3S
Molecular Weight259.31 g/mol
Exact Mass259.06
IUPAC Name3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2ccc(N)nc2)c1
InChIInChI=1S/C13H10FN3S/c14-12-3-1-9(6-15)5-10(12)8-18-11-2-4-13(16)17-7-11/h1-5,7H,8H2,(H2,16,17)
InChIKeyIMNVIDOCTIUYTH-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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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 43302207) is 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CSc2ccc(N)nc2)c1.
What is the InChIKey of 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is IMNVIDOCTIUYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S/c14-12-3-1-9(6-15)5-10(12)8-18-11-2-4-13(16)17-7-11/h1-5,7H,8H2,(H2,16,17).
What are the key properties of 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(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 3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 43302207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).