3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide

C15H15N3O2S — CID 103002691

IUPAC3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide
SMILESCn1nccc1CCOc1c(C(N)=S)oc2ccccc12
InChIInChI=1S/C15H15N3O2S/c1-18-10(6-8-17-18)7-9-19-13-11-4-2-3-5-12(11)20-14(13)15(16)21/h2-6,8H,7,9H2,1H3,(H2,16,21)
InChIKeyVSCQBQLSYZSNSF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide

3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide (PubChem CID 103002691) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide.

Molecular Properties

Compound Name3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide
PubChem CID103002691
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide
SMILESCn1nccc1CCOc1c(C(N)=S)oc2ccccc12
InChIInChI=1S/C15H15N3O2S/c1-18-10(6-8-17-18)7-9-19-13-11-4-2-3-5-12(11)20-14(13)15(16)21/h2-6,8H,7,9H2,1H3,(H2,16,21)
InChIKeyVSCQBQLSYZSNSF-UHFFFAOYSA-N
XLogP2.42
TPSA66.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide?
The IUPAC name of 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide (CID 103002691) is 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide.
What is the SMILES notation for 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide?
The canonical SMILES for 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide is Cn1nccc1CCOc1c(C(N)=S)oc2ccccc12.
What is the InChIKey of 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide?
The InChIKey is VSCQBQLSYZSNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-18-10(6-8-17-18)7-9-19-13-11-4-2-3-5-12(11)20-14(13)15(16)21/h2-6,8H,7,9H2,1H3,(H2,16,21).
What are the key properties of 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide?
3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide has a molecular weight of 301.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpyrazol-3-yl)ethoxy]-1-benzofuran-2-carbothioamide is sourced from PubChem (CID 103002691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).