N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide

C16H16F4N2OS — CID 134548355

IUPACN'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide
SMILESCCSc1ccc(F)cc1NNC(=O)C1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C16H16F4N2OS/c1-2-24-14-7-6-12(17)9-13(14)21-22-15(23)10-4-3-5-11(8-10)16(18,19)20/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)
InChIKeyPTDYQDKCTJVIFK-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.45
Rot. Bonds5

About N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide

N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide (PubChem CID 134548355) has the molecular formula C16H16F4N2OS and a molecular weight of 360.38 g/mol. Its IUPAC name is N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide.

Molecular Properties

Compound NameN'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide
PubChem CID134548355
Molecular FormulaC16H16F4N2OS
Molecular Weight360.38 g/mol
Exact Mass360.09
IUPAC NameN'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide
SMILESCCSc1ccc(F)cc1NNC(=O)C1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C16H16F4N2OS/c1-2-24-14-7-6-12(17)9-13(14)21-22-15(23)10-4-3-5-11(8-10)16(18,19)20/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)
InChIKeyPTDYQDKCTJVIFK-UHFFFAOYSA-N
XLogP4.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide?
The IUPAC name of N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide (CID 134548355) is N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide.
What is the SMILES notation for N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide?
The canonical SMILES for N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide is CCSc1ccc(F)cc1NNC(=O)C1=CC=CC(C(F)(F)F)C1.
What is the InChIKey of N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide?
The InChIKey is PTDYQDKCTJVIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2OS/c1-2-24-14-7-6-12(17)9-13(14)21-22-15(23)10-4-3-5-11(8-10)16(18,19)20/h3-7,9,11,21H,2,8H2,1H3,(H,22,23).
What are the key properties of N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide?
N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide has a molecular weight of 360.38 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethylsulfanyl-5-fluorophenyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbohydrazide is sourced from PubChem (CID 134548355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).