2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide

C8H17N3O3S — CID 76915793

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H17N3O3S/c1-2-7(8(9)10-12)11-3-5-15(13,14)6-4-11/h7,12H,2-6H2,1H3,(H2,9,10)
InChIKeyDTAZVRSYAKSSBA-UHFFFAOYSA-N
MW235.31 g/mol
LogP-0.76
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide (PubChem CID 76915793) has the molecular formula C8H17N3O3S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide
PubChem CID76915793
Molecular FormulaC8H17N3O3S
Molecular Weight235.31 g/mol
Exact Mass235.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H17N3O3S/c1-2-7(8(9)10-12)11-3-5-15(13,14)6-4-11/h7,12H,2-6H2,1H3,(H2,9,10)
InChIKeyDTAZVRSYAKSSBA-UHFFFAOYSA-N
XLogP-0.76
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 5-0.76
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 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide (CID 76915793) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide is CCC(C(N)=NO)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide?
The InChIKey is DTAZVRSYAKSSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3S/c1-2-7(8(9)10-12)11-3-5-15(13,14)6-4-11/h7,12H,2-6H2,1H3,(H2,9,10).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide has a molecular weight of 235.31 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 76915793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).