5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

C9H12BrN3O3S — CID 136733803

IUPAC5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C9H12BrN3O3S/c10-7-8(11-6-12-9(7)14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyOFNNMZSFQYISBK-UHFFFAOYSA-N
MW322.18 g/mol
LogP0.16
Rot. Bonds1

About 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136733803) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136733803
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Name5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C9H12BrN3O3S/c10-7-8(11-6-12-9(7)14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyOFNNMZSFQYISBK-UHFFFAOYSA-N
XLogP0.16
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (CID 136733803) is 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCS(=O)(=O)CC2)c1Br.
What is the InChIKey of 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is OFNNMZSFQYISBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c10-7-8(11-6-12-9(7)14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2,(H,11,12,14).
What are the key properties of 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 322.18 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136733803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).