methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate

C9H15N3O3S — CID 103546168

IUPACmethyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(C(C)CS(C)=O)c1N
InChIInChI=1S/C9H15N3O3S/c1-6(4-16(3)14)12-5-11-7(8(12)10)9(13)15-2/h5-6H,4,10H2,1-3H3
InChIKeyQVQQKHWEEGIAIY-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.19
Rot. Bonds4

About methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate

methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate (PubChem CID 103546168) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate
PubChem CID103546168
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Namemethyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(C(C)CS(C)=O)c1N
InChIInChI=1S/C9H15N3O3S/c1-6(4-16(3)14)12-5-11-7(8(12)10)9(13)15-2/h5-6H,4,10H2,1-3H3
InChIKeyQVQQKHWEEGIAIY-UHFFFAOYSA-N
XLogP0.19
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methylsulfinylpropan-2-yl)-1,2,4-triazol-3-amine
CID 130948909
methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
CID 103545613
methyl 5-amino-1-(2-piperidin-1-ylpropyl)imidazole-4-carboxylate
CID 103545212
ethyl 5-amino-1-[1-(dimethylamino)propan-2-yl]imidazole-4-carboxylate
CID 82950243
ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate
CID 113458027
methyl 5-amino-1-(2-phenylpropyl)imidazole-4-carboxylate
CID 103546066
methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate
CID 103545538
1-(1-methylsulfinylpropan-2-yl)imidazol-2-amine
CID 106580454
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-(1-propan-2-ylpyrazol-3-yl)imidazole-4-carboxylate
CID 114251426
methyl 5-amino-1-[(2-methylcyclopropyl)methyl]imidazole-4-carboxylate
CID 103546094
methyl 5-amino-1-(2,4,5-trichlorophenyl)imidazole-4-carboxylate
CID 103544569

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate (CID 103546168) is methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate is COC(=O)c1ncn(C(C)CS(C)=O)c1N.
What is the InChIKey of methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate?
The InChIKey is QVQQKHWEEGIAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-6(4-16(3)14)12-5-11-7(8(12)10)9(13)15-2/h5-6H,4,10H2,1-3H3.
What are the key properties of methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate?
methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate has a molecular weight of 245.30 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate is sourced from PubChem (CID 103546168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).