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

C10H15N3O3S — CID 62563290

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one
SMILESO=c1ncccn1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O3S/c14-10-12-3-1-5-13(10)6-4-11-9-2-7-17(15,16)8-9/h1,3,5,9,11H,2,4,6-8H2
InChIKeyVJPPBAWXPCGUHL-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.98
Rot. Bonds4

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

1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one (PubChem CID 62563290) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one
PubChem CID62563290
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one
SMILESO=c1ncccn1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O3S/c14-10-12-3-1-5-13(10)6-4-11-9-2-7-17(15,16)8-9/h1,3,5,9,11H,2,4,6-8H2
InChIKeyVJPPBAWXPCGUHL-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

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Related Compounds

2-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridazin-3-one
CID 62849985
5-bromo-1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridin-2-one
CID 62562815
1-[2-(dicyclopropylmethylamino)ethyl]pyrimidin-2-one
CID 62563636
N-[2-(4-fluoroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 82793032
5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methylpyrimidin-4-one
CID 66308822
N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62563402
N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 60708513
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
CID 46980200
1-[2-(tert-butylamino)ethyl]pyrimidin-2-one
CID 61386947
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one (CID 62563290) is 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one is O=c1ncccn1CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one?
The InChIKey is VJPPBAWXPCGUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c14-10-12-3-1-5-13(10)6-4-11-9-2-7-17(15,16)8-9/h1,3,5,9,11H,2,4,6-8H2.
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one?
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-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 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one is sourced from PubChem (CID 62563290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).