N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide

C18H15N3O3S — CID 2901510

IUPACN-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C18H15N3O3S/c1-11(22)19-13-6-8-14(9-7-13)20-18(25)21-17(23)16-10-12-4-2-3-5-15(12)24-16/h2-10H,1H3,(H,19,22)(H2,20,21,23,25)
InChIKeyYEBVCWFPLBBVNF-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.52
Rot. Bonds3

About N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide

N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 2901510) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID2901510
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C18H15N3O3S/c1-11(22)19-13-6-8-14(9-7-13)20-18(25)21-17(23)16-10-12-4-2-3-5-15(12)24-16/h2-10H,1H3,(H,19,22)(H2,20,21,23,25)
InChIKeyYEBVCWFPLBBVNF-UHFFFAOYSA-N
XLogP3.52
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.52
H-Bond Donors ≤ 53
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 N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 2901510) is N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide is CC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is YEBVCWFPLBBVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11(22)19-13-6-8-14(9-7-13)20-18(25)21-17(23)16-10-12-4-2-3-5-15(12)24-16/h2-10H,1H3,(H,19,22)(H2,20,21,23,25).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2901510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).