methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate

C10H17N3O2S — CID 103545538

IUPACmethyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CC(C)CSC)c1N
InChIInChI=1S/C10H17N3O2S/c1-7(5-16-3)4-13-6-12-8(9(13)11)10(14)15-2/h6-7H,4-5,11H2,1-3H3
InChIKeyODUAKDSVSYKHPY-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.25
Rot. Bonds5

About methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate

methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate (PubChem CID 103545538) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate
PubChem CID103545538
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Namemethyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CC(C)CSC)c1N
InChIInChI=1S/C10H17N3O2S/c1-7(5-16-3)4-13-6-12-8(9(13)11)10(14)15-2/h6-7H,4-5,11H2,1-3H3
InChIKeyODUAKDSVSYKHPY-UHFFFAOYSA-N
XLogP1.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
CID 103545613
methyl 5-amino-1-(2-phenylpropyl)imidazole-4-carboxylate
CID 103546066
methyl 5-amino-1-(2-piperidin-1-ylpropyl)imidazole-4-carboxylate
CID 103545212
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
CID 103546247
methyl 5-amino-1-[(2-methylcyclopropyl)methyl]imidazole-4-carboxylate
CID 103546094
methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114128436
ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
CID 113494231
methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate
CID 103546168
methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587
methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 103546039
methyl 5-amino-1-[2-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylate
CID 103545450

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate (CID 103545538) is methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate is COC(=O)c1ncn(CC(C)CSC)c1N.
What is the InChIKey of methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate?
The InChIKey is ODUAKDSVSYKHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-7(5-16-3)4-13-6-12-8(9(13)11)10(14)15-2/h6-7H,4-5,11H2,1-3H3.
What are the key properties of methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate?
methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate has a molecular weight of 243.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate is sourced from PubChem (CID 103545538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).