4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one

C11H17N3O3S — CID 136733809

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3S/c1-2-9-12-10(8-11(15)13-9)14-4-3-6-18(16,17)7-5-14/h8H,2-7H2,1H3,(H,12,13,15)
InChIKeyALSYOAJZBHVPRZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP-0.04
Rot. Bonds2

About 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one

4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136733809) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one
PubChem CID136733809
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3S/c1-2-9-12-10(8-11(15)13-9)14-4-3-6-18(16,17)7-5-14/h8H,2-7H2,1H3,(H,12,13,15)
InChIKeyALSYOAJZBHVPRZ-UHFFFAOYSA-N
XLogP-0.04
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 136733805
CID 136733805
CID 136733807
CID 136733807
CID 136733810
CID 136733810
CID 136733811
CID 136733811
CID 136750484
CID 136750484
CID 136750490
CID 136750490
CID 136757542
CID 136757542
CID 136757567
CID 136757567
CID 136865944
CID 136865944
CID 136865948
CID 136865948
CID 136870783
CID 136870783
CID 136955978
CID 136955978

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one (CID 136733809) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one is CCc1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is ALSYOAJZBHVPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-9-12-10(8-11(15)13-9)14-4-3-6-18(16,17)7-5-14/h8H,2-7H2,1H3,(H,12,13,15).
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 271.34 g/mol, XLogP of -0.04, 2 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)-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136733809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).