N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide

C15H16N2O2S — CID 79095103

IUPACN-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
SMILESCCc1ccc(C(=O)NCc2cccc(C(N)=S)c2)o1
InChIInChI=1S/C15H16N2O2S/c1-2-12-6-7-13(19-12)15(18)17-9-10-4-3-5-11(8-10)14(16)20/h3-8H,2,9H2,1H3,(H2,16,20)(H,17,18)
InChIKeyUJMAOHNUMGBITJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.41
Rot. Bonds5

About N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide

N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide (PubChem CID 79095103) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
PubChem CID79095103
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
SMILESCCc1ccc(C(=O)NCc2cccc(C(N)=S)c2)o1
InChIInChI=1S/C15H16N2O2S/c1-2-12-6-7-13(19-12)15(18)17-9-10-4-3-5-11(8-10)14(16)20/h3-8H,2,9H2,1H3,(H2,16,20)(H,17,18)
InChIKeyUJMAOHNUMGBITJ-UHFFFAOYSA-N
XLogP2.41
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 65153334
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
N-[[3-(ethylcarbamoyl)phenyl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78878242
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(3-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309839
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide (CID 79095103) is N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide is CCc1ccc(C(=O)NCc2cccc(C(N)=S)c2)o1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide?
The InChIKey is UJMAOHNUMGBITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-12-6-7-13(19-12)15(18)17-9-10-4-3-5-11(8-10)14(16)20/h3-8H,2,9H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide has a molecular weight of 288.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide is sourced from PubChem (CID 79095103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).