3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one

C10H15N3O3S — CID 55236656

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O3S/c14-10-1-3-11-8-13(10)5-4-12-9-2-6-17(15,16)7-9/h1,3,8-9,12H,2,4-7H2
InChIKeyAOXMOLVVCWFTPS-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.98
Rot. Bonds4

About 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one

3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one (PubChem CID 55236656) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
PubChem CID55236656
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O3S/c14-10-1-3-11-8-13(10)5-4-12-9-2-6-17(15,16)7-9/h1,3,8-9,12H,2,4-7H2
InChIKeyAOXMOLVVCWFTPS-UHFFFAOYSA-N
XLogP-0.98
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-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 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one (CID 55236656) is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one is O=c1ccncn1CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one?
The InChIKey is AOXMOLVVCWFTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c14-10-1-3-11-8-13(10)5-4-12-9-2-6-17(15,16)7-9/h1,3,8-9,12H,2,4-7H2.
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one?
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one has a molecular weight of 257.31 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one is sourced from PubChem (CID 55236656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).