N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide

C12H16F3N3OS — CID 106429236

IUPACN'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide
SMILESN/C(=N/O)C(CNCCSC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H16F3N3OS/c13-12(14,15)20-7-6-17-8-10(11(16)18-19)9-4-2-1-3-5-9/h1-5,10,17,19H,6-8H2,(H2,16,18)
InChIKeySSCWTHYKLKWZHE-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.36
Rot. Bonds7

About N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide

N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide (PubChem CID 106429236) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide
PubChem CID106429236
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC NameN'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide
SMILESN/C(=N/O)C(CNCCSC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H16F3N3OS/c13-12(14,15)20-7-6-17-8-10(11(16)18-19)9-4-2-1-3-5-9/h1-5,10,17,19H,6-8H2,(H2,16,18)
InChIKeySSCWTHYKLKWZHE-UHFFFAOYSA-N
XLogP2.36
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77043819
2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
CID 106429398
2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea
CID 83121817
N'-hydroxy-2-phenyl-3-(prop-2-enylamino)propanimidamide
CID 77043643
N'-hydroxy-3-[3-(2-hydroxyethoxy)propylamino]-2-phenylpropanimidamide
CID 106311040
3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 113464676
N'-hydroxy-2-phenyl-3-(3-pyrrolidin-1-ylpropylamino)propanimidamide
CID 77043951
N'-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]-2-phenylpropanimidamide
CID 107153079
3-(cyclohexylmethylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043811
3-[(2-chlorophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77044130
3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77043527
N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide?
The IUPAC name of N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide (CID 106429236) is N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide is N/C(=N/O)C(CNCCSC(F)(F)F)c1ccccc1.
What is the InChIKey of N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide?
The InChIKey is SSCWTHYKLKWZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c13-12(14,15)20-7-6-17-8-10(11(16)18-19)9-4-2-1-3-5-9/h1-5,10,17,19H,6-8H2,(H2,16,18).
What are the key properties of N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide?
N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide has a molecular weight of 307.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide is sourced from PubChem (CID 106429236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).