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

C10H15N3O3S — CID 136733805

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1
InChIInChI=1S/C10H15N3O3S/c1-8-11-9(7-10(14)12-8)13-3-2-5-17(15,16)6-4-13/h7H,2-6H2,1H3,(H,11,12,14)
InChIKeySNNPYMLDWWCRFJ-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.30
Rot. Bonds1

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

4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 136733805) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one
PubChem CID136733805
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1
InChIInChI=1S/C10H15N3O3S/c1-8-11-9(7-10(14)12-8)13-3-2-5-17(15,16)6-4-13/h7H,2-6H2,1H3,(H,11,12,14)
InChIKeySNNPYMLDWWCRFJ-UHFFFAOYSA-N
XLogP-0.30
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1,1-dioxo-1,4-thiazepan-4-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136733811
4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136750484
2-ethyl-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750490
2-methyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865944
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
4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136955978
4-[(1,1-dioxothian-4-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956143
2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136956191

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one (CID 136733805) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one is Cc1nc(N2CCCS(=O)(=O)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is SNNPYMLDWWCRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-8-11-9(7-10(14)12-8)13-3-2-5-17(15,16)6-4-13/h7H,2-6H2,1H3,(H,11,12,14).
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 257.31 g/mol, XLogP of -0.30, 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)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136733805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).