2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide

C12H12FN3OS — CID 82865850

IUPAC2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide
SMILESCn1ccc(COc2ccc(C(N)=S)c(F)c2)n1
InChIInChI=1S/C12H12FN3OS/c1-16-5-4-8(15-16)7-17-9-2-3-10(12(14)18)11(13)6-9/h2-6H,7H2,1H3,(H2,14,18)
InChIKeyGBTDGBZWXRGUNG-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.77
Rot. Bonds4

About 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide

2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide (PubChem CID 82865850) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide
PubChem CID82865850
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide
SMILESCn1ccc(COc2ccc(C(N)=S)c(F)c2)n1
InChIInChI=1S/C12H12FN3OS/c1-16-5-4-8(15-16)7-17-9-2-3-10(12(14)18)11(13)6-9/h2-6H,7H2,1H3,(H2,14,18)
InChIKeyGBTDGBZWXRGUNG-UHFFFAOYSA-N
XLogP1.77
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide (CID 82865850) is 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide is Cn1ccc(COc2ccc(C(N)=S)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The InChIKey is GBTDGBZWXRGUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-16-5-4-8(15-16)7-17-9-2-3-10(12(14)18)11(13)6-9/h2-6H,7H2,1H3,(H2,14,18).
What are the key properties of 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide?
2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide has a molecular weight of 265.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 82865850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).