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

C12H19N3O3S — CID 136733811

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3S/c1-9(2)12-13-10(8-11(16)14-12)15-4-3-6-19(17,18)7-5-15/h8-9H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyDBLQREYGTSLFAW-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.52
Rot. Bonds2

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

4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136733811) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136733811
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3S/c1-9(2)12-13-10(8-11(16)14-12)15-4-3-6-19(17,18)7-5-15/h8-9H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyDBLQREYGTSLFAW-UHFFFAOYSA-N
XLogP0.52
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one
CID 136733805
2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733807
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136733809
4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733810
4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136750484
2-ethyl-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750490
N-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757543
N-ethyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757562
N,N-dimethyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136784800
2-cyclopropyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865945
4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136865948
4-(2-ethylsulfonylethylamino)-2-methyl-1H-pyrimidin-6-one
CID 136870783

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136733811) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is DBLQREYGTSLFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9(2)12-13-10(8-11(16)14-12)15-4-3-6-19(17,18)7-5-15/h8-9H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 285.37 g/mol, XLogP of 0.52, 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136733811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).