5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C11H10BrFN2S — CID 142379200

IUPAC5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=NC(c2cc(Br)ccc2F)C2CC2S1
InChIInChI=1S/C11H10BrFN2S/c12-5-1-2-8(13)6(3-5)10-7-4-9(7)16-11(14)15-10/h1-3,7,9-10H,4H2,(H2,14,15)
InChIKeyPPGMIEQMTJDOHH-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.08
Rot. Bonds1

About 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 142379200) has the molecular formula C11H10BrFN2S and a molecular weight of 301.18 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID142379200
Molecular FormulaC11H10BrFN2S
Molecular Weight301.18 g/mol
Exact Mass299.97
IUPAC Name5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=NC(c2cc(Br)ccc2F)C2CC2S1
InChIInChI=1S/C11H10BrFN2S/c12-5-1-2-8(13)6(3-5)10-7-4-9(7)16-11(14)15-10/h1-3,7,9-10H,4H2,(H2,14,15)
InChIKeyPPGMIEQMTJDOHH-UHFFFAOYSA-N
XLogP3.08
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane
CID 142379222
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
8-(5-bromo-2-fluorophenyl)-9-methyl-5-oxa-7-azaspiro[3.5]non-6-en-6-amine
CID 123724184
[(1R,2R)-2-(5-bromo-2-fluorophenyl)cyclopropyl]methanamine
CID 94556792
2-(5-bromo-2-fluorophenyl)cyclobutan-1-amine
CID 81014478
5-(5-bromo-2-fluorophenyl)-1-cyclopropyl-4,5-dihydroimidazol-2-amine
CID 79510435
6-amino-2-(5-bromo-2-fluorophenyl)-5-methyl-3,4-dihydro-2H-pyridine-5-carbonitrile;fluoromethane
CID 145279658
(2R)-2-[(1R)-1-amino-1-(5-bromo-2-fluorophenyl)ethyl]cyclopropan-1-ol
CID 90441828
7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 142379424
2-(5-bromo-2-fluorophenyl)-4-(chloromethyl)-1,3-dioxolane
CID 82775367
3-(5-bromo-2-fluorophenyl)-N-methylcyclopentan-1-amine
CID 79740032

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 142379200) is 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=NC(c2cc(Br)ccc2F)C2CC2S1.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is PPGMIEQMTJDOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2S/c12-5-1-2-8(13)6(3-5)10-7-4-9(7)16-11(14)15-10/h1-3,7,9-10H,4H2,(H2,14,15).
What are the key properties of 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 301.18 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 142379200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).