N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide

C16H17N3OS — CID 134125900

IUPACN-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide
SMILESO=C(CCCSc1ccccn1)N/N=C/c1ccccc1
InChIInChI=1S/C16H17N3OS/c20-15(19-18-13-14-7-2-1-3-8-14)9-6-12-21-16-10-4-5-11-17-16/h1-5,7-8,10-11,13H,6,9,12H2,(H,19,20)/b18-13+
InChIKeyQTTNRQDCUDTRGC-QGOAFFKASA-N
MW299.40 g/mol
LogP3.10
Rot. Bonds7

About N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide

N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide (PubChem CID 134125900) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide
PubChem CID134125900
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide
SMILESO=C(CCCSc1ccccn1)N/N=C/c1ccccc1
InChIInChI=1S/C16H17N3OS/c20-15(19-18-13-14-7-2-1-3-8-14)9-6-12-21-16-10-4-5-11-17-16/h1-5,7-8,10-11,13H,6,9,12H2,(H,19,20)/b18-13+
InChIKeyQTTNRQDCUDTRGC-QGOAFFKASA-N
XLogP3.10
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
CID 17383522
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
CID 17047913
N-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
N-[(Z)-pyridin-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5424100
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400523
N'-[(E)-benzylideneamino]-N-phenyloctanediamide
CID 23863272
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135558905
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
N-[(E)-benzylideneamino]butanamide
CID 6872028
N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585
N'-[(E)-benzylideneamino]-N-(2-hydroxyphenyl)heptanediamide
CID 23642529

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide (CID 134125900) is N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide is O=C(CCCSc1ccccn1)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The InChIKey is QTTNRQDCUDTRGC-QGOAFFKASA-N. The full InChI is InChI=1S/C16H17N3OS/c20-15(19-18-13-14-7-2-1-3-8-14)9-6-12-21-16-10-4-5-11-17-16/h1-5,7-8,10-11,13H,6,9,12H2,(H,19,20)/b18-13+.
What are the key properties of N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide has a molecular weight of 299.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide is sourced from PubChem (CID 134125900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).