2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide

C11H8BrFN4OS — CID 107537067

IUPAC2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nccc(=O)[nH]2)c(F)c1Br
InChIInChI=1S/C11H8BrFN4OS/c12-8-5(10(14)15)1-2-6(9(8)13)19-11-16-4-3-7(18)17-11/h1-4H,(H3,14,15)(H,16,17,18)
InChIKeyJLGRWCJDRNXTCK-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.11
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide

2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide (PubChem CID 107537067) has the molecular formula C11H8BrFN4OS and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
PubChem CID107537067
Molecular FormulaC11H8BrFN4OS
Molecular Weight343.18 g/mol
Exact Mass341.96
IUPAC Name2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nccc(=O)[nH]2)c(F)c1Br
InChIInChI=1S/C11H8BrFN4OS/c12-8-5(10(14)15)1-2-6(9(8)13)19-11-16-4-3-7(18)17-11/h1-4H,(H3,14,15)(H,16,17,18)
InChIKeyJLGRWCJDRNXTCK-UHFFFAOYSA-N
XLogP2.11
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
CID 81276430
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-2-carboximidamide
CID 55155904
2-bromo-3-fluoro-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107537085
2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537092
2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
CID 107537088
5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-2-carboximidamide
CID 113321384
2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 107537123
2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107537084
2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537045
2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63814474
2-bromo-3-fluoro-4-methoxybenzenecarboximidamide
CID 107536678

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide (CID 107537067) is 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2nccc(=O)[nH]2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is JLGRWCJDRNXTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4OS/c12-8-5(10(14)15)1-2-6(9(8)13)19-11-16-4-3-7(18)17-11/h1-4H,(H3,14,15)(H,16,17,18).
What are the key properties of 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 343.18 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 107537067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).