3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide

C16H18N2OS2 — CID 2059722

IUPAC3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide
SMILESO=C(CCSc1ccccc1)NCCSc1ccccn1
InChIInChI=1S/C16H18N2OS2/c19-15(9-12-20-14-6-2-1-3-7-14)17-11-13-21-16-8-4-5-10-18-16/h1-8,10H,9,11-13H2,(H,17,19)
InChIKeyKTDIGMUYPDXXNI-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.47
Rot. Bonds8

About 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide

3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide (PubChem CID 2059722) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide
PubChem CID2059722
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide
SMILESO=C(CCSc1ccccc1)NCCSc1ccccn1
InChIInChI=1S/C16H18N2OS2/c19-15(9-12-20-14-6-2-1-3-7-14)17-11-13-21-16-8-4-5-10-18-16/h1-8,10H,9,11-13H2,(H,17,19)
InChIKeyKTDIGMUYPDXXNI-UHFFFAOYSA-N
XLogP3.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylthio-N-(3-pyridylmethyl)acetamide
CID 800469
1-[[2-(2-Pyridylthio)ethoxy]methyl]-6-(phenylthio)thymine
CID 466684
1-[[2-(Phenylthio)ethoxy]methyl]-6-(2-pyridylthio)thymine
CID 466686
ST4014630
CID 684061
N-cyclopentyl-2-(pyridin-2-ylsulfanyl)acetamide
CID 2303967
N-cyclohexyl-N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341621
N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2342281
N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
CID 2342406
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2342408
1-(Azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2342507
N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413718
N-(2-cyanoethyl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 4878299

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide?
The IUPAC name of 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide (CID 2059722) is 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide is O=C(CCSc1ccccc1)NCCSc1ccccn1.
What is the InChIKey of 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide?
The InChIKey is KTDIGMUYPDXXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c19-15(9-12-20-14-6-2-1-3-7-14)17-11-13-21-16-8-4-5-10-18-16/h1-8,10H,9,11-13H2,(H,17,19).
What are the key properties of 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide?
3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide has a molecular weight of 318.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-(2-pyridin-2-ylsulfanylethyl)propanamide is sourced from PubChem (CID 2059722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).