3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile

C13H11N3S — CID 43302110

IUPAC3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2ccc(N)nc2)c1
InChIInChI=1S/C13H11N3S/c14-7-10-2-1-3-11(6-10)9-17-12-4-5-13(15)16-8-12/h1-6,8H,9H2,(H2,15,16)
InChIKeyOVXWCTWWWPCHOK-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.83
Rot. Bonds3

About 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile

3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile (PubChem CID 43302110) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
PubChem CID43302110
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2ccc(N)nc2)c1
InChIInChI=1S/C13H11N3S/c14-7-10-2-1-3-11(6-10)9-17-12-4-5-13(15)16-8-12/h1-6,8H,9H2,(H2,15,16)
InChIKeyOVXWCTWWWPCHOK-UHFFFAOYSA-N
XLogP2.83
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-amino-3-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63881760
4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile
CID 102668254
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 43302207
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64770255
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
3-[N-amino-4-(pyridin-3-ylmethylsulfanyl)anilino]benzonitrile
CID 142234387
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
3-(disulfanylmethyl)benzonitrile
CID 129166878

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile (CID 43302110) is 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2ccc(N)nc2)c1.
What is the InChIKey of 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile?
The InChIKey is OVXWCTWWWPCHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-7-10-2-1-3-11(6-10)9-17-12-4-5-13(15)16-8-12/h1-6,8H,9H2,(H2,15,16).
What are the key properties of 3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile?
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile has a molecular weight of 241.32 g/mol, XLogP of 2.83, 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]benzonitrile is sourced from PubChem (CID 43302110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).