3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide

C9H17N3O4S — CID 76920595

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide
SMILESCC(C)(C(=O)N1CCS(=O)(=O)CC1)C(N)=NO
InChIInChI=1S/C9H17N3O4S/c1-9(2,7(10)11-14)8(13)12-3-5-17(15,16)6-4-12/h14H,3-6H2,1-2H3,(H2,10,11)
InChIKeyKKLSYVOKPMHNRV-UHFFFAOYSA-N
MW263.32 g/mol
LogP-0.98
Rot. Bonds2

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide

3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide (PubChem CID 76920595) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide
PubChem CID76920595
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide
SMILESCC(C)(C(=O)N1CCS(=O)(=O)CC1)C(N)=NO
InChIInChI=1S/C9H17N3O4S/c1-9(2,7(10)11-14)8(13)12-3-5-17(15,16)6-4-12/h14H,3-6H2,1-2H3,(H2,10,11)
InChIKeyKKLSYVOKPMHNRV-UHFFFAOYSA-N
XLogP-0.98
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide (CID 76920595) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide is CC(C)(C(=O)N1CCS(=O)(=O)CC1)C(N)=NO.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide?
The InChIKey is KKLSYVOKPMHNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-9(2,7(10)11-14)8(13)12-3-5-17(15,16)6-4-12/h14H,3-6H2,1-2H3,(H2,10,11).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide has a molecular weight of 263.32 g/mol, XLogP of -0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide is sourced from PubChem (CID 76920595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).