N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide

C15H16N2O4S — CID 977018

IUPACN-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC
InChIInChI=1S/C15H16N2O4S/c1-19-12-6-5-10(8-13(12)20-2)14(18)17-15(22)16-9-11-4-3-7-21-11/h3-8H,9H2,1-2H3,(H2,16,17,18,22)
InChIKeyVICRVDADXVVGGM-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.10
Rot. Bonds5

About N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide

N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide (PubChem CID 977018) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide
PubChem CID977018
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC
InChIInChI=1S/C15H16N2O4S/c1-19-12-6-5-10(8-13(12)20-2)14(18)17-15(22)16-9-11-4-3-7-21-11/h3-8H,9H2,1-2H3,(H2,16,17,18,22)
InChIKeyVICRVDADXVVGGM-UHFFFAOYSA-N
XLogP2.10
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide (CID 977018) is N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC.
What is the InChIKey of N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide?
The InChIKey is VICRVDADXVVGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-19-12-6-5-10(8-13(12)20-2)14(18)17-15(22)16-9-11-4-3-7-21-11/h3-8H,9H2,1-2H3,(H2,16,17,18,22).
What are the key properties of N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide?
N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide has a molecular weight of 320.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamothioyl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 977018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).