N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide

C9H19N3OS — CID 80585506

IUPACN'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide
SMILESCC(CNCC1CCCS1)C(N)=NO
InChIInChI=1S/C9H19N3OS/c1-7(9(10)12-13)5-11-6-8-3-2-4-14-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12)
InChIKeyRYBLANBUXUETPG-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.85
Rot. Bonds5

About N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide

N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide (PubChem CID 80585506) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide
PubChem CID80585506
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC NameN'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide
SMILESCC(CNCC1CCCS1)C(N)=NO
InChIInChI=1S/C9H19N3OS/c1-7(9(10)12-13)5-11-6-8-3-2-4-14-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12)
InChIKeyRYBLANBUXUETPG-UHFFFAOYSA-N
XLogP0.85
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-1-(thiolan-2-ylmethylamino)propan-2-ol
CID 106932334
ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
CID 80585302
N'-hydroxy-3-[(2-hydroxycyclohexyl)methylamino]-2-methylpropanimidamide
CID 77050193
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile
CID 80585360
N'-hydroxy-2-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]propanimidamide
CID 77032142
3-[[(1R)-1-cyclopentylethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 81390297
3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine
CID 114011786
2-amino-3-(thian-2-ylmethylamino)propanoic acid
CID 80612859
N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide
CID 80600323
1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80585436
3-[(1,4-dimethylpiperazin-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77029960

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide (CID 80585506) is N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide is CC(CNCC1CCCS1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide?
The InChIKey is RYBLANBUXUETPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-7(9(10)12-13)5-11-6-8-3-2-4-14-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12).
What are the key properties of N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide?
N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide has a molecular weight of 217.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-(thiolan-2-ylmethylamino)propanimidamide is sourced from PubChem (CID 80585506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).