[(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite

C9H13IN2OS — CID 171650129

IUPAC[(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite
SMILESC=CC1=C(N(C)SI)C(=O)N(C)CC1
InChIInChI=1S/C9H13IN2OS/c1-4-7-5-6-11(2)9(13)8(7)12(3)14-10/h4H,1,5-6H2,2-3H3
InChIKeySFEFOVAPCNMVBE-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.22
Rot. Bonds3

About [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite

[(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite (PubChem CID 171650129) has the molecular formula C9H13IN2OS and a molecular weight of 324.19 g/mol. Its IUPAC name is [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite.

Molecular Properties

Compound Name[(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite
PubChem CID171650129
Molecular FormulaC9H13IN2OS
Molecular Weight324.19 g/mol
Exact Mass323.98
IUPAC Name[(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite
SMILESC=CC1=C(N(C)SI)C(=O)N(C)CC1
InChIInChI=1S/C9H13IN2OS/c1-4-7-5-6-11(2)9(13)8(7)12(3)14-10/h4H,1,5-6H2,2-3H3
InChIKeySFEFOVAPCNMVBE-UHFFFAOYSA-N
XLogP2.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,6-Ditert-butyl-2,3-dihydropyrrolo[2,3-c]pyridin-7-one
CID 20773195
Ethane;4-ethenyl-1-methyl-5-(methylideneamino)-2,3-dihydropyridin-6-one
CID 145416260
Ethane;4-ethenyl-1-methyl-5-(methylamino)-2,3-dihydropyridin-6-one
CID 171650083
Ethane;[(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite
CID 171650128
1-ethyl-5-(methylideneamino)-4-[(Z)-prop-1-enyl]-2,3-dihydropyridin-6-one
CID 174246681
1,8-Ditert-butyl-2,3,4,7-tetrahydropyrido[2,3-c]azepin-9-one
CID 20773236
4-Ethenyl-1-methyl-5-(methylideneamino)-2,3-dihydropyridin-6-one
CID 145416261
4-Ethenyl-1-methyl-5-(methylamino)-2,3-dihydropyridin-6-one
CID 171650084

Frequently Asked Questions

What is the IUPAC name of [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite?
The IUPAC name of [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite (CID 171650129) is [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite.
What is the SMILES notation for [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite?
The canonical SMILES for [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite is C=CC1=C(N(C)SI)C(=O)N(C)CC1.
What is the InChIKey of [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite?
The InChIKey is SFEFOVAPCNMVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2OS/c1-4-7-5-6-11(2)9(13)8(7)12(3)14-10/h4H,1,5-6H2,2-3H3.
What are the key properties of [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite?
[(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite has a molecular weight of 324.19 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethenyl-1-methyl-6-oxo-2,3-dihydropyridin-5-yl)-methylamino] thiohypoiodite is sourced from PubChem (CID 171650129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).