4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide

C8H12N4O4S — CID 62688491

IUPAC4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCN(C(=O)c1nonc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O4S/c1-12(5-2-3-17(14,15)4-5)8(13)6-7(9)11-16-10-6/h5H,2-4H2,1H3,(H2,9,11)
InChIKeyITGRBTGNJXAWLE-UHFFFAOYSA-N
MW260.27 g/mol
LogP-1.09
Rot. Bonds2

About 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide

4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 62688491) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID62688491
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCN(C(=O)c1nonc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O4S/c1-12(5-2-3-17(14,15)4-5)8(13)6-7(9)11-16-10-6/h5H,2-4H2,1H3,(H2,9,11)
InChIKeyITGRBTGNJXAWLE-UHFFFAOYSA-N
XLogP-1.09
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62076224
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 43410881
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethylfuran-3-carboxamide
CID 43053942
4-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
CID 62687994
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide (CID 62688491) is 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide is CN(C(=O)c1nonc1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is ITGRBTGNJXAWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-12(5-2-3-17(14,15)4-5)8(13)6-7(9)11-16-10-6/h5H,2-4H2,1H3,(H2,9,11).
What are the key properties of 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 260.27 g/mol, XLogP of -1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 62688491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).