N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide

C12H9F3N2OS2 — CID 43153738

IUPACN'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1cc(C(F)(F)F)ccc1Sc1cccs1
InChIInChI=1S/C12H9F3N2OS2/c13-12(14,15)7-3-4-9(8(6-7)11(16)17-18)20-10-2-1-5-19-10/h1-6,18H,(H2,16,17)
InChIKeyPRNCNSIBMQQQBL-UHFFFAOYSA-N
MW318.35 g/mol
LogP4.01
Rot. Bonds3

About N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43153738) has the molecular formula C12H9F3N2OS2 and a molecular weight of 318.35 g/mol. Its IUPAC name is N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43153738
Molecular FormulaC12H9F3N2OS2
Molecular Weight318.35 g/mol
Exact Mass318.01
IUPAC NameN'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1cc(C(F)(F)F)ccc1Sc1cccs1
InChIInChI=1S/C12H9F3N2OS2/c13-12(14,15)7-3-4-9(8(6-7)11(16)17-18)20-10-2-1-5-19-10/h1-6,18H,(H2,16,17)
InChIKeyPRNCNSIBMQQQBL-UHFFFAOYSA-N
XLogP4.01
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.01
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-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide (CID 43153738) is N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide is N/C(=N\O)c1cc(C(F)(F)F)ccc1Sc1cccs1.
What is the InChIKey of N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is PRNCNSIBMQQQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS2/c13-12(14,15)7-3-4-9(8(6-7)11(16)17-18)20-10-2-1-5-19-10/h1-6,18H,(H2,16,17).
What are the key properties of N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 318.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-thiophen-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43153738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).