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

C13H10FN3S — CID 107118270

IUPAC3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSc2ncccc2N)c1F
InChIInChI=1S/C13H10FN3S/c14-12-9(7-15)3-1-4-10(12)8-18-13-11(16)5-2-6-17-13/h1-6H,8,16H2
InChIKeyRVORMZVPDCLWIM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.97
Rot. Bonds3

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

3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 107118270) has the molecular formula C13H10FN3S and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID107118270
Molecular FormulaC13H10FN3S
Molecular Weight259.31 g/mol
Exact Mass259.06
IUPAC Name3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSc2ncccc2N)c1F
InChIInChI=1S/C13H10FN3S/c14-12-9(7-15)3-1-4-10(12)8-18-13-11(16)5-2-6-17-13/h1-6H,8,16H2
InChIKeyRVORMZVPDCLWIM-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-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
CID 103912204
3-(3-amino-2-pyridinyl)-2-fluorobenzonitrile
CID 175711323
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile
CID 103886710
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300706
4-[(3-amino-2-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881758
2-[(3,5-difluorophenyl)methylsulfanyl]pyridin-3-amine
CID 105403862
[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118927
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile (CID 107118270) is 3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile is N#Cc1cccc(CSc2ncccc2N)c1F.
What is the InChIKey of 3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is RVORMZVPDCLWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S/c14-12-9(7-15)3-1-4-10(12)8-18-13-11(16)5-2-6-17-13/h1-6H,8,16H2.
What are the key properties of 3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile?
3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-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-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107118270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).