[(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

C14H18FIN6S2 — CID 145015705

IUPAC[(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
SMILESNC1=NC(c2cc(N)ccc2F)C2CC2(CN(N)/C=C(\N)SI)S1
InChIInChI=1S/C14H18FIN6S2/c15-10-2-1-7(17)3-8(10)12-9-4-14(9,23-13(19)21-12)6-22(20)5-11(18)24-16/h1-3,5,9,12H,4,6,17-18,20H2,(H2,19,21)/b11-5+
InChIKeySNBRUSXKBCJPEM-VZUCSPMQSA-N
MW480.38 g/mol
LogP2.29
Rot. Bonds5

About [(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

[(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 (PubChem CID 145015705) has the molecular formula C14H18FIN6S2 and a molecular weight of 480.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145015705
Molecular FormulaC14H18FIN6S2
Molecular Weight480.38 g/mol
Exact Mass480.01
IUPAC Name[(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
SMILESNC1=NC(c2cc(N)ccc2F)C2CC2(CN(N)/C=C(\N)SI)S1
InChIInChI=1S/C14H18FIN6S2/c15-10-2-1-7(17)3-8(10)12-9-4-14(9,23-13(19)21-12)6-22(20)5-11(18)24-16/h1-3,5,9,12H,4,6,17-18,20H2,(H2,19,21)/b11-5+
InChIKeySNBRUSXKBCJPEM-VZUCSPMQSA-N
XLogP2.29
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(5-amino-2-fluorophenyl)-3-fluoro-5-methyl-3,4-dihydro-2H-pyridine-5-carbonitrile
CID 126733744
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
acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane
CID 142379222
3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile
CID 118866652
5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 142379200
(1S,5S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488038
5-amino-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-fluorobenzamide
CID 61110216
5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane
CID 145255156
(5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
CID 163838579
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-[(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
4-(5-amino-2-fluorophenyl)-4-ethenyl-6-(2-methoxyethyl)-5,6-dihydro-1,3-thiazin-2-amine
CID 123453243

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NC1=NC(c2cc(N)ccc2F)C2CC2(CN(N)/C=C(\N)SI)S1.
What is the InChIKey of [(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?
The InChIKey is SNBRUSXKBCJPEM-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H18FIN6S2/c15-10-2-1-7(17)3-8(10)12-9-4-14(9,23-13(19)21-12)6-22(20)5-11(18)24-16/h1-3,5,9,12H,4,6,17-18,20H2,(H2,19,21)/b11-5+.
What are the key properties of [(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?
[(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 has a molecular weight of 480.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145015705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).