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

C11H13F3N2OS — CID 43331421

IUPACN'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILESCCCSc1ccc(C(F)(F)F)cc1/C(N)=N/O
InChIInChI=1S/C11H13F3N2OS/c1-2-5-18-9-4-3-7(11(12,13)14)6-8(9)10(15)16-17/h3-4,6,17H,2,5H2,1H3,(H2,15,16)
InChIKeyYWVQVOXZYVJELB-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.30
Rot. Bonds4

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

N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43331421) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43331421
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC NameN'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILESCCCSc1ccc(C(F)(F)F)cc1/C(N)=N/O
InChIInChI=1S/C11H13F3N2OS/c1-2-5-18-9-4-3-7(11(12,13)14)6-8(9)10(15)16-17/h3-4,6,17H,2,5H2,1H3,(H2,15,16)
InChIKeyYWVQVOXZYVJELB-UHFFFAOYSA-N
XLogP3.30
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide (CID 43331421) is N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide is CCCSc1ccc(C(F)(F)F)cc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is YWVQVOXZYVJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-2-5-18-9-4-3-7(11(12,13)14)6-8(9)10(15)16-17/h3-4,6,17H,2,5H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 278.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43331421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).