5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

C9H12IN3O3S — CID 136865942

IUPAC5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESCC1CS(=O)(=O)CCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3S/c1-6-4-17(15,16)3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyTVMPQPGZERIXAK-UHFFFAOYSA-N
MW369.18 g/mol
LogP-0.00
Rot. Bonds1

About 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136865942) has the molecular formula C9H12IN3O3S and a molecular weight of 369.18 g/mol. Its IUPAC name is 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
PubChem CID136865942
Molecular FormulaC9H12IN3O3S
Molecular Weight369.18 g/mol
Exact Mass368.96
IUPAC Name5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESCC1CS(=O)(=O)CCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3S/c1-6-4-17(15,16)3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyTVMPQPGZERIXAK-UHFFFAOYSA-N
XLogP-0.00
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (CID 136865942) is 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is CC1CS(=O)(=O)CCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is TVMPQPGZERIXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3S/c1-6-4-17(15,16)3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 369.18 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136865942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).