4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one

C8H10IN3O3S — CID 136955977

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCS(=O)(=O)C2)c1I
InChIInChI=1S/C8H10IN3O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3H2,(H2,10,11,12,13)
InChIKeyIIFDJSCDJCAMBC-UHFFFAOYSA-N
MW355.16 g/mol
LogP-0.03
Rot. Bonds2

About 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136955977) has the molecular formula C8H10IN3O3S and a molecular weight of 355.16 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136955977
Molecular FormulaC8H10IN3O3S
Molecular Weight355.16 g/mol
Exact Mass354.95
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCS(=O)(=O)C2)c1I
InChIInChI=1S/C8H10IN3O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3H2,(H2,10,11,12,13)
InChIKeyIIFDJSCDJCAMBC-UHFFFAOYSA-N
XLogP-0.03
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-5-iodopyrimidin-4-one
CID 66310153
3-[2-[(1,1-Dioxothiolan-3-yl)amino]ethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340019
5-iodo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726595
4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136733802
4-(2-ethylsulfonylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136750486
5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865942
5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136955979
4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136955980
4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
CID 136956144
5-iodo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956236
4-[(1,1-dioxothian-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956661
5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956736

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136955977) is 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCS(=O)(=O)C2)c1I.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IIFDJSCDJCAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3H2,(H2,10,11,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 355.16 g/mol, XLogP of -0.03, 2 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)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136955977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).