methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate

C14H14N2O3S — CID 726379

IUPACmethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C14H14N2O3S/c1-18-13(17)10-4-6-11(7-5-10)16-14(20)15-9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H2,15,16,20)
InChIKeyOOMIHNAETUSJKF-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate

methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate (PubChem CID 726379) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate
PubChem CID726379
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namemethyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C14H14N2O3S/c1-18-13(17)10-4-6-11(7-5-10)16-14(20)15-9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H2,15,16,20)
InChIKeyOOMIHNAETUSJKF-UHFFFAOYSA-N
XLogP2.55
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
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 methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate (CID 726379) is methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)NCc2ccco2)cc1.
What is the InChIKey of methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate?
The InChIKey is OOMIHNAETUSJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-18-13(17)10-4-6-11(7-5-10)16-14(20)15-9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H2,15,16,20).
What are the key properties of methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate?
methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate has a molecular weight of 290.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(furan-2-ylmethylcarbamothioylamino)benzoate is sourced from PubChem (CID 726379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).