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

C9H13N3O3S — CID 136733810

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCCS(=O)(=O)CC2)nc[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9-6-8(10-7-11-9)12-2-1-4-16(14,15)5-3-12/h6-7H,1-5H2,(H,10,11,13)
InChIKeySBEUADXIVRTPQI-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.61
Rot. Bonds1

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

4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136733810) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136733810
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCCS(=O)(=O)CC2)nc[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9-6-8(10-7-11-9)12-2-1-4-16(14,15)5-3-12/h6-7H,1-5H2,(H,10,11,13)
InChIKeySBEUADXIVRTPQI-UHFFFAOYSA-N
XLogP-0.61
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (CID 136733810) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is O=c1cc(N2CCCS(=O)(=O)CC2)nc[nH]1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is SBEUADXIVRTPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9-6-8(10-7-11-9)12-2-1-4-16(14,15)5-3-12/h6-7H,1-5H2,(H,10,11,13).
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 243.29 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136733810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).