N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide

C17H17F3N2S — CID 139198030

IUPACN'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILESCCCSc1ccc(C(F)(F)F)cc1/N=C(\N)c1ccccc1
InChIInChI=1S/C17H17F3N2S/c1-2-10-23-15-9-8-13(17(18,19)20)11-14(15)22-16(21)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,21,22)
InChIKeyFKRJEQGJNFLHPL-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.24
Rot. Bonds5

About N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide

N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide (PubChem CID 139198030) has the molecular formula C17H17F3N2S and a molecular weight of 338.40 g/mol. Its IUPAC name is N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide
PubChem CID139198030
Molecular FormulaC17H17F3N2S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC NameN'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILESCCCSc1ccc(C(F)(F)F)cc1/N=C(\N)c1ccccc1
InChIInChI=1S/C17H17F3N2S/c1-2-10-23-15-9-8-13(17(18,19)20)11-14(15)22-16(21)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,21,22)
InChIKeyFKRJEQGJNFLHPL-UHFFFAOYSA-N
XLogP5.24
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
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 N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide?
The IUPAC name of N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide (CID 139198030) is N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide is CCCSc1ccc(C(F)(F)F)cc1/N=C(\N)c1ccccc1.
What is the InChIKey of N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide?
The InChIKey is FKRJEQGJNFLHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2S/c1-2-10-23-15-9-8-13(17(18,19)20)11-14(15)22-16(21)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,21,22).
What are the key properties of N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide?
N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide has a molecular weight of 338.40 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-propylsulfanyl-5-(trifluoromethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 139198030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).