methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate

C8H13N3O2S — CID 90675791

IUPACmethyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate
SMILESCOC(=O)C(N)Cn1ccn(C)c1=S
InChIInChI=1S/C8H13N3O2S/c1-10-3-4-11(8(10)14)5-6(9)7(12)13-2/h3-4,6H,5,9H2,1-2H3
InChIKeyVTWKHHXMQAFARY-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.06
Rot. Bonds3

About methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate

methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate (PubChem CID 90675791) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate
PubChem CID90675791
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Namemethyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate
SMILESCOC(=O)C(N)Cn1ccn(C)c1=S
InChIInChI=1S/C8H13N3O2S/c1-10-3-4-11(8(10)14)5-6(9)7(12)13-2/h3-4,6H,5,9H2,1-2H3
InChIKeyVTWKHHXMQAFARY-UHFFFAOYSA-N
XLogP0.06
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate (CID 90675791) is methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate is COC(=O)C(N)Cn1ccn(C)c1=S.
What is the InChIKey of methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate?
The InChIKey is VTWKHHXMQAFARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-10-3-4-11(8(10)14)5-6(9)7(12)13-2/h3-4,6H,5,9H2,1-2H3.
What are the key properties of methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate?
methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate has a molecular weight of 215.28 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-methyl-2-sulfanylideneimidazol-1-yl)propanoate is sourced from PubChem (CID 90675791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).