3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C16H16N2OS — CID 5111417

IUPAC3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCNC(=S)C(=C([O-])c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C16H16N2OS/c1-2-17-16(20)14(18-11-7-4-8-12-18)15(19)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H-,17,19,20)
InChIKeyHDBYIOGEVZYIAZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.60
Rot. Bonds4

About 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 5111417) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID5111417
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCNC(=S)C(=C([O-])c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C16H16N2OS/c1-2-17-16(20)14(18-11-7-4-8-12-18)15(19)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H-,17,19,20)
InChIKeyHDBYIOGEVZYIAZ-UHFFFAOYSA-N
XLogP1.60
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
(E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 23659368
3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135447913
(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135941728
1-(4-chlorophenyl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861383
3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135464019
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135463377
(E)-3-ethylsulfanyl-2-(4-methylpyridin-1-ium-1-yl)-1-phenyl-3-sulfanylideneprop-1-en-1-olate
CID 23659563
(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6273350
(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6008693
3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 3321504
(E)-1-(4-tert-butylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-(prop-2-enylamino)-3-sulfanylideneprop-1-en-1-olate
CID 18231099

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 5111417) is 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is CCNC(=S)C(=C([O-])c1ccccc1)[n+]1ccccc1.
What is the InChIKey of 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is HDBYIOGEVZYIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-2-17-16(20)14(18-11-7-4-8-12-18)15(19)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H-,17,19,20).
What are the key properties of 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 284.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 5111417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).