1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide

C16H21F3N4O2S — CID 144838201

IUPAC1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide
SMILESCCc1cccc(N(C)N)c1SCc1ccc(C(F)(F)F)o1.NNC=O
InChIInChI=1S/C15H17F3N2OS.CH4N2O/c1-3-10-5-4-6-12(20(2)19)14(10)22-9-11-7-8-13(21-11)15(16,17)18;2-3-1-4/h4-8H,3,9,19H2,1-2H3;1H,2H2,(H,3,4)
InChIKeyPIFMXGRNLMIRTB-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.07
Rot. Bonds6

About 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide

1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide (PubChem CID 144838201) has the molecular formula C16H21F3N4O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide.

Molecular Properties

Compound Name1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide
PubChem CID144838201
Molecular FormulaC16H21F3N4O2S
Molecular Weight390.43 g/mol
Exact Mass390.13
IUPAC Name1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide
SMILESCCc1cccc(N(C)N)c1SCc1ccc(C(F)(F)F)o1.NNC=O
InChIInChI=1S/C15H17F3N2OS.CH4N2O/c1-3-10-5-4-6-12(20(2)19)14(10)22-9-11-7-8-13(21-11)15(16,17)18;2-3-1-4/h4-8H,3,9,19H2,1-2H3;1H,2H2,(H,3,4)
InChIKeyPIFMXGRNLMIRTB-UHFFFAOYSA-N
XLogP3.07
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide?
The IUPAC name of 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide (CID 144838201) is 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide.
What is the SMILES notation for 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide?
The canonical SMILES for 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide is CCc1cccc(N(C)N)c1SCc1ccc(C(F)(F)F)o1.NNC=O.
What is the InChIKey of 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide?
The InChIKey is PIFMXGRNLMIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2OS.CH4N2O/c1-3-10-5-4-6-12(20(2)19)14(10)22-9-11-7-8-13(21-11)15(16,17)18;2-3-1-4/h4-8H,3,9,19H2,1-2H3;1H,2H2,(H,3,4).
What are the key properties of 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide?
1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide has a molecular weight of 390.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide is sourced from PubChem (CID 144838201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).