N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide

C14H11F3N2OS — CID 43331404

IUPACN'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1cc(C(F)(F)F)ccc1Sc1ccccc1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-6-7-12(11(8-9)13(18)19-20)21-10-4-2-1-3-5-10/h1-8,20H,(H2,18,19)
InChIKeyVXMOQHCUILNZKP-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.95
Rot. Bonds3

About N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43331404) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43331404
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC NameN'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1cc(C(F)(F)F)ccc1Sc1ccccc1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-6-7-12(11(8-9)13(18)19-20)21-10-4-2-1-3-5-10/h1-8,20H,(H2,18,19)
InChIKeyVXMOQHCUILNZKP-UHFFFAOYSA-N
XLogP3.95
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
CID 107780249
N'-hydroxy-2-(1,3-thiazol-2-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 61220460
1-methyl-2-phenylsulfanyl-4-(trifluoromethyl)benzene
CID 66706526
5-chloro-2-(3-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 55101609
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
5-fluoro-N'-hydroxy-2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 77004177
N'-hydroxy-2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43572150
2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
CID 62702784
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 79177638
N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 54879441
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 107303398

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide (CID 43331404) is N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide is N/C(=N\O)c1cc(C(F)(F)F)ccc1Sc1ccccc1.
What is the InChIKey of N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is VXMOQHCUILNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)9-6-7-12(11(8-9)13(18)19-20)21-10-4-2-1-3-5-10/h1-8,20H,(H2,18,19).
What are the key properties of N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 312.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43331404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).