4-(5-formylfuran-2-yl)benzenecarbothioamide

C12H9NO2S — CID 169331842

IUPAC4-(5-formylfuran-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-c2ccc(C=O)o2)cc1
InChIInChI=1S/C12H9NO2S/c13-12(16)9-3-1-8(2-4-9)11-6-5-10(7-14)15-11/h1-7H,(H2,13,16)
InChIKeyIDTIIKKTJYXCGR-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.39
Rot. Bonds3

About 4-(5-formylfuran-2-yl)benzenecarbothioamide

4-(5-formylfuran-2-yl)benzenecarbothioamide (PubChem CID 169331842) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-(5-formylfuran-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(5-formylfuran-2-yl)benzenecarbothioamide
PubChem CID169331842
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name4-(5-formylfuran-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-c2ccc(C=O)o2)cc1
InChIInChI=1S/C12H9NO2S/c13-12(16)9-3-1-8(2-4-9)11-6-5-10(7-14)15-11/h1-7H,(H2,13,16)
InChIKeyIDTIIKKTJYXCGR-UHFFFAOYSA-N
XLogP2.39
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-formylfuran-2-yl)benzenecarbothioamide?
The IUPAC name of 4-(5-formylfuran-2-yl)benzenecarbothioamide (CID 169331842) is 4-(5-formylfuran-2-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(5-formylfuran-2-yl)benzenecarbothioamide?
The canonical SMILES for 4-(5-formylfuran-2-yl)benzenecarbothioamide is NC(=S)c1ccc(-c2ccc(C=O)o2)cc1.
What is the InChIKey of 4-(5-formylfuran-2-yl)benzenecarbothioamide?
The InChIKey is IDTIIKKTJYXCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c13-12(16)9-3-1-8(2-4-9)11-6-5-10(7-14)15-11/h1-7H,(H2,13,16).
What are the key properties of 4-(5-formylfuran-2-yl)benzenecarbothioamide?
4-(5-formylfuran-2-yl)benzenecarbothioamide has a molecular weight of 231.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formylfuran-2-yl)benzenecarbothioamide is sourced from PubChem (CID 169331842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).