3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one

C9H13N3O3S — CID 115650209

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O3S/c13-9-8(10-2-3-11-9)12-5-7-1-4-16(14,15)6-7/h2-3,7H,1,4-6H2,(H,10,12)(H,11,13)
InChIKeyXRSXPAHPMHNFPP-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.38
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one

3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one (PubChem CID 115650209) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one
PubChem CID115650209
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O3S/c13-9-8(10-2-3-11-9)12-5-7-1-4-16(14,15)6-7/h2-3,7H,1,4-6H2,(H,10,12)(H,11,13)
InChIKeyXRSXPAHPMHNFPP-UHFFFAOYSA-N
XLogP-0.38
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-3-ylmethylamino)-1H-pyrazin-2-one
CID 115657139
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
CID 106875559
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
3-[(2-methylcyclohexyl)methylamino]-1H-pyrazin-2-one
CID 115657213
N-[(1,1-dioxothiolan-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62833160
3-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrazin-2-one
CID 106025151
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80822566
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
N-[(1,1-dioxothiolan-3-yl)methyl]-2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-amine
CID 104730892
4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine
CID 64588908
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,5-thiadiazol-3-amine
CID 62131982
3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one
CID 115689484

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one (CID 115650209) is 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one is O=c1[nH]ccnc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one?
The InChIKey is XRSXPAHPMHNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9-8(10-2-3-11-9)12-5-7-1-4-16(14,15)6-7/h2-3,7H,1,4-6H2,(H,10,12)(H,11,13).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one?
3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one has a molecular weight of 243.29 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one is sourced from PubChem (CID 115650209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).