acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane

C16H16F2IN3S2 — CID 142379222

IUPACacetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane
SMILESCC#N.CF.NC1=NC(c2cc(C#CSI)ccc2F)C2CC2S1
InChIInChI=1S/C13H10FIN2S2.C2H3N.CH3F/c14-10-2-1-7(3-4-18-15)5-8(10)12-9-6-11(9)19-13(16)17-12;1-2-3;1-2/h1-2,5,9,11-12H,6H2,(H2,16,17);1H3;1H3
InChIKeyUWMYQPYUPZMBCY-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.82
Rot. Bonds1

About acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane

acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane (PubChem CID 142379222) has the molecular formula C16H16F2IN3S2 and a molecular weight of 479.36 g/mol. Its IUPAC name is acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane.

Molecular Properties

Compound Nameacetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane
PubChem CID142379222
Molecular FormulaC16H16F2IN3S2
Molecular Weight479.36 g/mol
Exact Mass478.98
IUPAC Nameacetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane
SMILESCC#N.CF.NC1=NC(c2cc(C#CSI)ccc2F)C2CC2S1
InChIInChI=1S/C13H10FIN2S2.C2H3N.CH3F/c14-10-2-1-7(3-4-18-15)5-8(10)12-9-6-11(9)19-13(16)17-12;1-2-3;1-2/h1-2,5,9,11-12H,6H2,(H2,16,17);1H3;1H3
InChIKeyUWMYQPYUPZMBCY-UHFFFAOYSA-N
XLogP4.82
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 142379200
5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145255097
5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126557721
N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane
CID 145015745
6-amino-2-(5-amino-2-fluorophenyl)-3-fluoro-5-methyl-3,4-dihydro-2H-pyridine-5-carbonitrile
CID 126733744
2-(3,4-dichlorophenyl)ethynyl thiohypoiodite
CID 134179440
N,N-dimethylformamide;4-(5-ethynyl-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 142379221
6-[(Z)-2-[3-(3-amino-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile
CID 145255468
[(E)-1-amino-2-[amino-[[3-amino-5-(5-amino-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl]amino]ethenyl] thiohypoiodite
CID 145015705
5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane
CID 145015761
2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite
CID 177207854
6-[(Z)-2-[3-[(1S)-3-amino-7,7-difluoro-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126555303

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane?
The IUPAC name of acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane (CID 142379222) is acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane.
What is the SMILES notation for acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane?
The canonical SMILES for acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane is CC#N.CF.NC1=NC(c2cc(C#CSI)ccc2F)C2CC2S1.
What is the InChIKey of acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane?
The InChIKey is UWMYQPYUPZMBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIN2S2.C2H3N.CH3F/c14-10-2-1-7(3-4-18-15)5-8(10)12-9-6-11(9)19-13(16)17-12;1-2-3;1-2/h1-2,5,9,11-12H,6H2,(H2,16,17);1H3;1H3.
What are the key properties of acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane?
acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane has a molecular weight of 479.36 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane is sourced from PubChem (CID 142379222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).