N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide

C14H21N3O3S — CID 102883736

IUPACN'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide
SMILESCC1CS(=O)(=O)CCN1C(C/C(N)=N/O)c1ccccc1
InChIInChI=1S/C14H21N3O3S/c1-11-10-21(19,20)8-7-17(11)13(9-14(15)16-18)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3,(H2,15,16)
InChIKeyGGWMKHBMBNHZGB-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.98
Rot. Bonds4

About N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide

N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide (PubChem CID 102883736) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide
PubChem CID102883736
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide
SMILESCC1CS(=O)(=O)CCN1C(C/C(N)=N/O)c1ccccc1
InChIInChI=1S/C14H21N3O3S/c1-11-10-21(19,20)8-7-17(11)13(9-14(15)16-18)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3,(H2,15,16)
InChIKeyGGWMKHBMBNHZGB-UHFFFAOYSA-N
XLogP0.98
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.98
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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Related Compounds

3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile
CID 102883437
N'-hydroxy-3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949180
2-(3-fluorophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 102882695
3-(3-ethylmorpholin-4-yl)-N'-hydroxy-3-phenylpropanimidamide
CID 76949126
N'-hydroxy-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butanimidamide
CID 102883753
(2S)-2-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 102883338
N'-hydroxy-3-phenyl-3-thiomorpholin-4-ylpropanimidamide
CID 55117730
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide
CID 76981291
N'-hydroxy-3-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949092
3-(3-ethyl-4-methylpiperazin-1-yl)-N'-hydroxy-3-phenylpropanimidamide
CID 77000776
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile
CID 102883433
N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropanimidamide
CID 112625722

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide?
The IUPAC name of N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide (CID 102883736) is N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide is CC1CS(=O)(=O)CCN1C(C/C(N)=N/O)c1ccccc1.
What is the InChIKey of N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide?
The InChIKey is GGWMKHBMBNHZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-10-21(19,20)8-7-17(11)13(9-14(15)16-18)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide?
N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide has a molecular weight of 311.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide is sourced from PubChem (CID 102883736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).