3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one

C10H14IN3O3S — CID 66310153

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14IN3O3S/c11-9-5-12-7-14(10(9)15)3-2-13-8-1-4-18(16,17)6-8/h5,7-8,13H,1-4,6H2
InChIKeyVGGIREHROCLMGH-UHFFFAOYSA-N
MW383.21 g/mol
LogP-0.38
Rot. Bonds4

About 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one

3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one (PubChem CID 66310153) has the molecular formula C10H14IN3O3S and a molecular weight of 383.21 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one
PubChem CID66310153
Molecular FormulaC10H14IN3O3S
Molecular Weight383.21 g/mol
Exact Mass382.98
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14IN3O3S/c11-9-5-12-7-14(10(9)15)3-2-13-8-1-4-18(16,17)6-8/h5,7-8,13H,1-4,6H2
InChIKeyVGGIREHROCLMGH-UHFFFAOYSA-N
XLogP-0.38
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(1,1-Dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
CID 55236656
5-Bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
CID 66309372
5-Iodo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
CID 66309943
3-[2-[(1,1-Dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66339846
3-[2-[(1,1-Dioxothiolan-3-yl)amino]ethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340019
N-(1,1-dioxidotetrahydrothiophen-3-yl)-6-hydroxypyrimidine-4-carboxamide
CID 136666411
N-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136883803
N-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136883804
4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136955977
4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136970865

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one (CID 66310153) is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one?
The InChIKey is VGGIREHROCLMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3S/c11-9-5-12-7-14(10(9)15)3-2-13-8-1-4-18(16,17)6-8/h5,7-8,13H,1-4,6H2.
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one?
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one has a molecular weight of 383.21 g/mol, XLogP of -0.38, 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]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).