(5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate

C14H15NO2S2 — CID 54584688

IUPAC(5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate
SMILESCN(Cc1ccccc1)C(=S)SCC1=CC(=O)OC1
InChIInChI=1S/C14H15NO2S2/c1-15(8-11-5-3-2-4-6-11)14(18)19-10-12-7-13(16)17-9-12/h2-7H,8-10H2,1H3
InChIKeyNRFRMHZZHNBWFR-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.62
Rot. Bonds4

About (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate

(5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate (PubChem CID 54584688) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate.

Molecular Properties

Compound Name(5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate
PubChem CID54584688
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name(5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate
SMILESCN(Cc1ccccc1)C(=S)SCC1=CC(=O)OC1
InChIInChI=1S/C14H15NO2S2/c1-15(8-11-5-3-2-4-6-11)14(18)19-10-12-7-13(16)17-9-12/h2-7H,8-10H2,1H3
InChIKeyNRFRMHZZHNBWFR-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
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 (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate?
The IUPAC name of (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate (CID 54584688) is (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate.
What is the SMILES notation for (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate?
The canonical SMILES for (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate is CN(Cc1ccccc1)C(=S)SCC1=CC(=O)OC1.
What is the InChIKey of (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate?
The InChIKey is NRFRMHZZHNBWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-15(8-11-5-3-2-4-6-11)14(18)19-10-12-7-13(16)17-9-12/h2-7H,8-10H2,1H3.
What are the key properties of (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate?
(5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate has a molecular weight of 293.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate is sourced from PubChem (CID 54584688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).