N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide

C16H16ClNO2S — CID 6451036

IUPACN-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide
SMILESC/C=C/COc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-3-4-8-20-15-10-12(5-6-14(15)17)18-16(21)13-7-9-19-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,21)/b4-3+
InChIKeyIEDKKSKWMOKLRD-ONEGZZNKSA-N
MW321.83 g/mol
LogP4.98
Rot. Bonds5

About N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide

N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide (PubChem CID 6451036) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide
PubChem CID6451036
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC NameN-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide
SMILESC/C=C/COc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-3-4-8-20-15-10-12(5-6-14(15)17)18-16(21)13-7-9-19-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,21)/b4-3+
InChIKeyIEDKKSKWMOKLRD-ONEGZZNKSA-N
XLogP4.98
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide?
The IUPAC name of N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide (CID 6451036) is N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide is C/C=C/COc1cc(NC(=S)c2ccoc2C)ccc1Cl.
What is the InChIKey of N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide?
The InChIKey is IEDKKSKWMOKLRD-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-3-4-8-20-15-10-12(5-6-14(15)17)18-16(21)13-7-9-19-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,21)/b4-3+.
What are the key properties of N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide?
N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide has a molecular weight of 321.83 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 6451036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).