[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium

C11H17N2O3S+ — CID 3619747

IUPAC[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium
SMILESCCOC(=O)c1cc(CSC(N)=[NH2+])c(CC)o1
InChIInChI=1S/C11H16N2O3S/c1-3-8-7(6-17-11(12)13)5-9(16-8)10(14)15-4-2/h5H,3-4,6H2,1-2H3,(H3,12,13)/p+1
InChIKeyYHJKBYASFNHHEM-UHFFFAOYSA-O
MW257.33 g/mol
LogP0.33
Rot. Bonds5

About [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium

[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium (PubChem CID 3619747) has the molecular formula C11H17N2O3S+ and a molecular weight of 257.33 g/mol. Its IUPAC name is [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium
PubChem CID3619747
Molecular FormulaC11H17N2O3S+
Molecular Weight257.33 g/mol
Exact Mass257.10
IUPAC Name[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium
SMILESCCOC(=O)c1cc(CSC(N)=[NH2+])c(CC)o1
InChIInChI=1S/C11H16N2O3S/c1-3-8-7(6-17-11(12)13)5-9(16-8)10(14)15-4-2/h5H,3-4,6H2,1-2H3,(H3,12,13)/p+1
InChIKeyYHJKBYASFNHHEM-UHFFFAOYSA-O
XLogP0.33
TPSA91.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
[amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3818605
ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate
CID 15180431
ethyl 4-(aminomethyl)-5-(trifluoromethyl)furan-2-carboxylate
CID 133061146
ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate
CID 162624334
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064995
ethyl 4-(2-aminoethyl)-1-benzofuran-2-carboxylate
CID 23049270
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
diethyl 4-(carbamoylhydrazinylidene)pyran-2,6-dicarboxylate
CID 121003307
acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide
CID 154905822
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455

Frequently Asked Questions

What is the IUPAC name of [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium (CID 3619747) is [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium is CCOC(=O)c1cc(CSC(N)=[NH2+])c(CC)o1.
What is the InChIKey of [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium?
The InChIKey is YHJKBYASFNHHEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N2O3S/c1-3-8-7(6-17-11(12)13)5-9(16-8)10(14)15-4-2/h5H,3-4,6H2,1-2H3,(H3,12,13)/p+1.
What are the key properties of [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium?
[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium has a molecular weight of 257.33 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium is sourced from PubChem (CID 3619747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).