methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate

C8H10N2O3S — CID 3138594

IUPACmethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate
SMILES[H]/N=C(\N)SCc1ccc(C(=O)OC)o1
InChIInChI=1S/C8H10N2O3S/c1-12-7(11)6-3-2-5(13-6)4-14-8(9)10/h2-3H,4H2,1H3,(H3,9,10)
InChIKeyNRXCJQXKEOIFOH-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.19
Rot. Bonds3

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

methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate (PubChem CID 3138594) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate
PubChem CID3138594
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Namemethyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate
SMILES[H]/N=C(\N)SCc1ccc(C(=O)OC)o1
InChIInChI=1S/C8H10N2O3S/c1-12-7(11)6-3-2-5(13-6)4-14-8(9)10/h2-3H,4H2,1H3,(H3,9,10)
InChIKeyNRXCJQXKEOIFOH-UHFFFAOYSA-N
XLogP1.19
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.19
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'}

Analyze methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate (CID 3138594) is methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate is [H]/N=C(\N)SCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is NRXCJQXKEOIFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-12-7(11)6-3-2-5(13-6)4-14-8(9)10/h2-3H,4H2,1H3,(H3,9,10).
What are the key properties of methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate?
methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 214.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(carbamimidoylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 3138594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).