4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile

C13H12N4S — CID 175725946

IUPAC4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cnccc1NCCSc1cccnc1
InChIInChI=1S/C13H12N4S/c14-8-11-9-16-5-3-13(11)17-6-7-18-12-2-1-4-15-10-12/h1-5,9-10H,6-7H2,(H,16,17)
InChIKeyLBGMNBXLWHXGGX-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.55
Rot. Bonds5

About 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile

4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile (PubChem CID 175725946) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile
PubChem CID175725946
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cnccc1NCCSc1cccnc1
InChIInChI=1S/C13H12N4S/c14-8-11-9-16-5-3-13(11)17-6-7-18-12-2-1-4-15-10-12/h1-5,9-10H,6-7H2,(H,16,17)
InChIKeyLBGMNBXLWHXGGX-UHFFFAOYSA-N
XLogP2.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine
CID 114051759
5-bromo-2-(2-phenylsulfanylethylamino)benzonitrile
CID 82708092
3-prop-2-ynylsulfanylpyridine
CID 23343482
4-(1-methoxypropan-2-ylamino)pyridine-3-carbonitrile
CID 130810747
3-fluoro-4-(2-phenylsulfanylethylamino)benzonitrile
CID 54881115
3-[2-(2-methoxyethylamino)ethylamino]pyridine-4-carbonitrile
CID 83030587
4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile
CID 55156654
3-[2-(cyclopropylmethoxy)ethylamino]pyridine-4-carbonitrile
CID 103888654
3-(3-propoxypropylamino)pyridine-4-carbonitrile
CID 82942075
2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 115585673
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile
CID 115586125

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile?
The IUPAC name of 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile (CID 175725946) is 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile is N#Cc1cnccc1NCCSc1cccnc1.
What is the InChIKey of 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile?
The InChIKey is LBGMNBXLWHXGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-8-11-9-16-5-3-13(11)17-6-7-18-12-2-1-4-15-10-12/h1-5,9-10H,6-7H2,(H,16,17).
What are the key properties of 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile?
4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 175725946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).