2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide

C11H13F3N2S — CID 43153744

IUPAC2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1SCCC
InChIInChI=1S/C11H13F3N2S/c1-2-5-17-9-4-3-7(11(12,13)14)6-8(9)10(15)16/h3-4,6H,2,5H2,1H3,(H3,15,16)
InChIKeyXLPLIBNKGGBTOK-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.49
Rot. Bonds4

About 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide

2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43153744) has the molecular formula C11H13F3N2S and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43153744
Molecular FormulaC11H13F3N2S
Molecular Weight262.30 g/mol
Exact Mass262.08
IUPAC Name2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1SCCC
InChIInChI=1S/C11H13F3N2S/c1-2-5-17-9-4-3-7(11(12,13)14)6-8(9)10(15)16/h3-4,6H,2,5H2,1H3,(H3,15,16)
InChIKeyXLPLIBNKGGBTOK-UHFFFAOYSA-N
XLogP3.49
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide (CID 43153744) is 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1SCCC.
What is the InChIKey of 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is XLPLIBNKGGBTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2S/c1-2-5-17-9-4-3-7(11(12,13)14)6-8(9)10(15)16/h3-4,6H,2,5H2,1H3,(H3,15,16).
What are the key properties of 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 262.30 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43153744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).