2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide

C12H12BrFN4S — CID 107537092

IUPAC2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2cc(C)nn2C)c(F)c1Br
InChIInChI=1S/C12H12BrFN4S/c1-6-5-9(18(2)17-6)19-8-4-3-7(12(15)16)10(13)11(8)14/h3-5H,1-2H3,(H3,15,16)
InChIKeyIZTMEAMOSQTDSN-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.07
Rot. Bonds3

About 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide

2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide (PubChem CID 107537092) has the molecular formula C12H12BrFN4S and a molecular weight of 343.23 g/mol. Its IUPAC name is 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
PubChem CID107537092
Molecular FormulaC12H12BrFN4S
Molecular Weight343.23 g/mol
Exact Mass342.00
IUPAC Name2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2cc(C)nn2C)c(F)c1Br
InChIInChI=1S/C12H12BrFN4S/c1-6-5-9(18(2)17-6)19-8-4-3-7(12(15)16)10(13)11(8)14/h3-5H,1-2H3,(H3,15,16)
InChIKeyIZTMEAMOSQTDSN-UHFFFAOYSA-N
XLogP3.07
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.07
H-Bond Donors ≤ 52
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-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107537084
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3,5-difluorobenzenecarboximidamide
CID 81293880
2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537045
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-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 107537123
2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 107537096
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
CID 63673506
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide
CID 62410324
2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
CID 107537088
(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938956

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide?
The IUPAC name of 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide (CID 107537092) is 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2cc(C)nn2C)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide?
The InChIKey is IZTMEAMOSQTDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4S/c1-6-5-9(18(2)17-6)19-8-4-3-7(12(15)16)10(13)11(8)14/h3-5H,1-2H3,(H3,15,16).
What are the key properties of 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide?
2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide has a molecular weight of 343.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107537092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).