N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide

C9H19N3OS — CID 61419453

IUPACN'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide
SMILESCC(CC(N)=NO)N1CCCSCC1
InChIInChI=1S/C9H19N3OS/c1-8(7-9(10)11-13)12-3-2-5-14-6-4-12/h8,13H,2-7H2,1H3,(H2,10,11)
InChIKeyXHFMYUIAFQEHDS-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.95
Rot. Bonds3

About N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide

N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide (PubChem CID 61419453) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide
PubChem CID61419453
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC NameN'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide
SMILESCC(CC(N)=NO)N1CCCSCC1
InChIInChI=1S/C9H19N3OS/c1-8(7-9(10)11-13)12-3-2-5-14-6-4-12/h8,13H,2-7H2,1H3,(H2,10,11)
InChIKeyXHFMYUIAFQEHDS-UHFFFAOYSA-N
XLogP0.95
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide?
The IUPAC name of N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide (CID 61419453) is N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide?
The canonical SMILES for N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide is CC(CC(N)=NO)N1CCCSCC1.
What is the InChIKey of N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide?
The InChIKey is XHFMYUIAFQEHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-8(7-9(10)11-13)12-3-2-5-14-6-4-12/h8,13H,2-7H2,1H3,(H2,10,11).
What are the key properties of N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide?
N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide has a molecular weight of 217.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(1,4-thiazepan-4-yl)butanimidamide is sourced from PubChem (CID 61419453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).