4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one

C9H13N3O3S — CID 136956272

IUPAC4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCS(=O)(=O)C2)nc[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9-3-8(11-6-12-9)10-4-7-1-2-16(14,15)5-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13)
InChIKeyGVNQBNHEQPDYBN-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.38
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one

4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956272) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956272
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCS(=O)(=O)C2)nc[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9-3-8(11-6-12-9)10-4-7-1-2-16(14,15)5-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13)
InChIKeyGVNQBNHEQPDYBN-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

Analyze 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136956272) is 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one is O=c1cc(NCC2CCS(=O)(=O)C2)nc[nH]1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is GVNQBNHEQPDYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9-3-8(11-6-12-9)10-4-7-1-2-16(14,15)5-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-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 4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).