2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide

C11H9BrFN3OS — CID 107535715

IUPAC2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide
SMILESCn1cc(Oc2ccc(C(N)=S)c(Br)c2F)cn1
InChIInChI=1S/C11H9BrFN3OS/c1-16-5-6(4-15-16)17-8-3-2-7(11(14)18)9(12)10(8)13/h2-5H,1H3,(H2,14,18)
InChIKeyCMCGAXMHWGBOMQ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.75
Rot. Bonds3

About 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide

2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide (PubChem CID 107535715) has the molecular formula C11H9BrFN3OS and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide
PubChem CID107535715
Molecular FormulaC11H9BrFN3OS
Molecular Weight330.18 g/mol
Exact Mass328.96
IUPAC Name2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide
SMILESCn1cc(Oc2ccc(C(N)=S)c(Br)c2F)cn1
InChIInChI=1S/C11H9BrFN3OS/c1-16-5-6(4-15-16)17-8-3-2-7(11(14)18)9(12)10(8)13/h2-5H,1H3,(H2,14,18)
InChIKeyCMCGAXMHWGBOMQ-UHFFFAOYSA-N
XLogP2.75
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide
CID 107535648
2-bromo-4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107535581
2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide
CID 107535661
2-chloro-6-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide
CID 116792751
3-fluoro-4-(1-methylpyrazol-4-yl)oxyaniline
CID 116792351
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 107535656
5-amino-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793229
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide
CID 116801331
2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 107535643
5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792581
2-(1-methylpyrazol-4-yl)oxy-6-(trifluoromethyl)pyridine-3-carboxamide
CID 116792710

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide (CID 107535715) is 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide is Cn1cc(Oc2ccc(C(N)=S)c(Br)c2F)cn1.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide?
The InChIKey is CMCGAXMHWGBOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3OS/c1-16-5-6(4-15-16)17-8-3-2-7(11(14)18)9(12)10(8)13/h2-5H,1H3,(H2,14,18).
What are the key properties of 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide?
2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide has a molecular weight of 330.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 107535715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).