6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one

C9H18N2O3S — CID 20590160

IUPAC6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one
SMILESCCCN1CCS(=O)(=O)CC(NC)C1=O
InChIInChI=1S/C9H18N2O3S/c1-3-4-11-5-6-15(13,14)7-8(10-2)9(11)12/h8,10H,3-7H2,1-2H3
InChIKeyTWDXHAGWNIPXSI-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.76
Rot. Bonds3

About 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one

6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one (PubChem CID 20590160) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one
PubChem CID20590160
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one
SMILESCCCN1CCS(=O)(=O)CC(NC)C1=O
InChIInChI=1S/C9H18N2O3S/c1-3-4-11-5-6-15(13,14)7-8(10-2)9(11)12/h8,10H,3-7H2,1-2H3
InChIKeyTWDXHAGWNIPXSI-UHFFFAOYSA-N
XLogP-0.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one?
The IUPAC name of 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one (CID 20590160) is 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one.
What is the SMILES notation for 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one?
The canonical SMILES for 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one is CCCN1CCS(=O)(=O)CC(NC)C1=O.
What is the InChIKey of 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one?
The InChIKey is TWDXHAGWNIPXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-4-11-5-6-15(13,14)7-8(10-2)9(11)12/h8,10H,3-7H2,1-2H3.
What are the key properties of 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one?
6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one has a molecular weight of 234.32 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one is sourced from PubChem (CID 20590160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).