2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide

C11H14ClN3OS — CID 76945411

IUPAC2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1N1CCSCC1
InChIInChI=1S/C11H14ClN3OS/c12-8-2-1-3-9(10(8)11(13)14-16)15-4-6-17-7-5-15/h1-3,16H,4-7H2,(H2,13,14)
InChIKeyVMYGNWWQJPFLNE-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.99
Rot. Bonds2

About 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide

2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide (PubChem CID 76945411) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide
PubChem CID76945411
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1N1CCSCC1
InChIInChI=1S/C11H14ClN3OS/c12-8-2-1-3-9(10(8)11(13)14-16)15-4-6-17-7-5-15/h1-3,16H,4-7H2,(H2,13,14)
InChIKeyVMYGNWWQJPFLNE-UHFFFAOYSA-N
XLogP1.99
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.99
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 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide (CID 76945411) is 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide is NC(=NO)c1c(Cl)cccc1N1CCSCC1.
What is the InChIKey of 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide?
The InChIKey is VMYGNWWQJPFLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c12-8-2-1-3-9(10(8)11(13)14-16)15-4-6-17-7-5-15/h1-3,16H,4-7H2,(H2,13,14).
What are the key properties of 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide?
2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide has a molecular weight of 271.77 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide is sourced from PubChem (CID 76945411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).