(E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide

C10H17FN2OS — CID 166868384

IUPAC(E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide
SMILESC/C=C/C(C(=O)NCCNC)=C(/F)SC
InChIInChI=1S/C10H17FN2OS/c1-4-5-8(9(11)15-3)10(14)13-7-6-12-2/h4-5,12H,6-7H2,1-3H3,(H,13,14)/b5-4+,9-8+
InChIKeyVXGCCGFEMXEPPN-KQWYESAVSA-N
MW232.32 g/mol
LogP1.44
Rot. Bonds6

About (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide

(E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide (PubChem CID 166868384) has the molecular formula C10H17FN2OS and a molecular weight of 232.32 g/mol. Its IUPAC name is (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide.

Molecular Properties

Compound Name(E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide
PubChem CID166868384
Molecular FormulaC10H17FN2OS
Molecular Weight232.32 g/mol
Exact Mass232.10
IUPAC Name(E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide
SMILESC/C=C/C(C(=O)NCCNC)=C(/F)SC
InChIInChI=1S/C10H17FN2OS/c1-4-5-8(9(11)15-3)10(14)13-7-6-12-2/h4-5,12H,6-7H2,1-3H3,(H,13,14)/b5-4+,9-8+
InChIKeyVXGCCGFEMXEPPN-KQWYESAVSA-N
XLogP1.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide?
The IUPAC name of (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide (CID 166868384) is (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide.
What is the SMILES notation for (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide?
The canonical SMILES for (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide is C/C=C/C(C(=O)NCCNC)=C(/F)SC.
What is the InChIKey of (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide?
The InChIKey is VXGCCGFEMXEPPN-KQWYESAVSA-N. The full InChI is InChI=1S/C10H17FN2OS/c1-4-5-8(9(11)15-3)10(14)13-7-6-12-2/h4-5,12H,6-7H2,1-3H3,(H,13,14)/b5-4+,9-8+.
What are the key properties of (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide?
(E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide has a molecular weight of 232.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[fluoro(methylsulfanyl)methylidene]-N-[2-(methylamino)ethyl]pent-3-enamide is sourced from PubChem (CID 166868384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).