ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate

C11H19N3O2S — CID 113494231

IUPACethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CCC(C)SC)c1N
InChIInChI=1S/C11H19N3O2S/c1-4-16-11(15)9-10(12)14(7-13-9)6-5-8(2)17-3/h7-8H,4-6,12H2,1-3H3
InChIKeyFKXXAQWIHMHWHE-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.78
Rot. Bonds6

About ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate

ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate (PubChem CID 113494231) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
PubChem CID113494231
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Nameethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CCC(C)SC)c1N
InChIInChI=1S/C11H19N3O2S/c1-4-16-11(15)9-10(12)14(7-13-9)6-5-8(2)17-3/h7-8H,4-6,12H2,1-3H3
InChIKeyFKXXAQWIHMHWHE-UHFFFAOYSA-N
XLogP1.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate (CID 113494231) is ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate is CCOC(=O)c1ncn(CCC(C)SC)c1N.
What is the InChIKey of ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate?
The InChIKey is FKXXAQWIHMHWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-16-11(15)9-10(12)14(7-13-9)6-5-8(2)17-3/h7-8H,4-6,12H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate?
ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate has a molecular weight of 257.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate is sourced from PubChem (CID 113494231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).