2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide

C11H10BrFN4S2 — CID 107537123

IUPAC2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nc(CC)ns2)c(F)c1Br
InChIInChI=1S/C11H10BrFN4S2/c1-2-7-16-11(19-17-7)18-6-4-3-5(10(14)15)8(12)9(6)13/h3-4H,2H2,1H3,(H3,14,15)
InChIKeyOOFFQZDPXDLRDW-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.44
Rot. Bonds4

About 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide

2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide (PubChem CID 107537123) has the molecular formula C11H10BrFN4S2 and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
PubChem CID107537123
Molecular FormulaC11H10BrFN4S2
Molecular Weight361.27 g/mol
Exact Mass359.95
IUPAC Name2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nc(CC)ns2)c(F)c1Br
InChIInChI=1S/C11H10BrFN4S2/c1-2-7-16-11(19-17-7)18-6-4-3-5(10(14)15)8(12)9(6)13/h3-4H,2H2,1H3,(H3,14,15)
InChIKeyOOFFQZDPXDLRDW-UHFFFAOYSA-N
XLogP3.44
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzenecarboximidamide
CID 114884443
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107537084
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide
CID 81052540
2-bromo-3-fluoro-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107537085
2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
CID 107537067
2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537092
2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537045
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-6-methylpyrimidine-4-carboximidamide
CID 107551897
2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
CID 107537088
2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 107537096
2-bromo-3-fluoro-4-methoxybenzenecarboximidamide
CID 107536678

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide (CID 107537123) is 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2nc(CC)ns2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The InChIKey is OOFFQZDPXDLRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4S2/c1-2-7-16-11(19-17-7)18-6-4-3-5(10(14)15)8(12)9(6)13/h3-4H,2H2,1H3,(H3,14,15).
What are the key properties of 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide has a molecular weight of 361.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107537123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).