ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate

C9H12N2O3S — CID 3732869

IUPACethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate
SMILES[H]/N=C(\N)SCc1ccc(C(=O)OCC)o1
InChIInChI=1S/C9H12N2O3S/c1-2-13-8(12)7-4-3-6(14-7)5-15-9(10)11/h3-4H,2,5H2,1H3,(H3,10,11)
InChIKeyQBDDNYXCWXQIRV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.58
Rot. Bonds4

About ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate

ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate (PubChem CID 3732869) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate
PubChem CID3732869
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate
SMILES[H]/N=C(\N)SCc1ccc(C(=O)OCC)o1
InChIInChI=1S/C9H12N2O3S/c1-2-13-8(12)7-4-3-6(14-7)5-15-9(10)11/h3-4H,2,5H2,1H3,(H3,10,11)
InChIKeyQBDDNYXCWXQIRV-UHFFFAOYSA-N
XLogP1.58
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate (CID 3732869) is ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate is [H]/N=C(\N)SCc1ccc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is QBDDNYXCWXQIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-13-8(12)7-4-3-6(14-7)5-15-9(10)11/h3-4H,2,5H2,1H3,(H3,10,11).
What are the key properties of ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate?
ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 3732869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).