2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide

C12H8BrFN6S — CID 107537088

IUPAC2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1Br
InChIInChI=1S/C12H8BrFN6S/c13-7-5(10(15)16)1-2-6(8(7)14)21-12-9-11(18-3-17-9)19-4-20-12/h1-4H,(H3,15,16)(H,17,18,19,20)
InChIKeyBPGJSHUOKOEWPP-UHFFFAOYSA-N
MW367.21 g/mol
LogP2.69
Rot. Bonds3

About 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide

2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide (PubChem CID 107537088) has the molecular formula C12H8BrFN6S and a molecular weight of 367.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
PubChem CID107537088
Molecular FormulaC12H8BrFN6S
Molecular Weight367.21 g/mol
Exact Mass365.97
IUPAC Name2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1Br
InChIInChI=1S/C12H8BrFN6S/c13-7-5(10(15)16)1-2-6(8(7)14)21-12-9-11(18-3-17-9)19-4-20-12/h1-4H,(H3,15,16)(H,17,18,19,20)
InChIKeyBPGJSHUOKOEWPP-UHFFFAOYSA-N
XLogP2.69
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.69
H-Bond Donors ≤ 53
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

5-(7H-purin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490148
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
CID 107537067
2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107537084
2-bromo-3-fluoro-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107537085
(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 63835945
2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537092
2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 107537123
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782
3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide
CID 103371434
2-amino-5-(7H-purin-6-ylsulfanyl)benzamide
CID 62255044

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide (CID 107537088) is 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ncnc3nc[nH]c23)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide?
The InChIKey is BPGJSHUOKOEWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN6S/c13-7-5(10(15)16)1-2-6(8(7)14)21-12-9-11(18-3-17-9)19-4-20-12/h1-4H,(H3,15,16)(H,17,18,19,20).
What are the key properties of 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide?
2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide has a molecular weight of 367.21 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107537088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).