(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine

C12H20F2N2S — CID 142263777

IUPAC(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine
SMILESC=C(N)/C=C(F)\C(=C(/C)F)N(CC)CCSC
InChIInChI=1S/C12H20F2N2S/c1-5-16(6-7-17-4)12(10(3)13)11(14)8-9(2)15/h8H,2,5-7,15H2,1,3-4H3/b11-8+,12-10-
InChIKeyQMOVJBMMGIAHCL-GWPDKMJPSA-N
MW262.37 g/mol
LogP3.20
Rot. Bonds7

About (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine

(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine (PubChem CID 142263777) has the molecular formula C12H20F2N2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine
PubChem CID142263777
Molecular FormulaC12H20F2N2S
Molecular Weight262.37 g/mol
Exact Mass262.13
IUPAC Name(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine
SMILESC=C(N)/C=C(F)\C(=C(/C)F)N(CC)CCSC
InChIInChI=1S/C12H20F2N2S/c1-5-16(6-7-17-4)12(10(3)13)11(14)8-9(2)15/h8H,2,5-7,15H2,1,3-4H3/b11-8+,12-10-
InChIKeyQMOVJBMMGIAHCL-GWPDKMJPSA-N
XLogP3.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine?
The IUPAC name of (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine (CID 142263777) is (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine is C=C(N)/C=C(F)\C(=C(/C)F)N(CC)CCSC.
What is the InChIKey of (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine?
The InChIKey is QMOVJBMMGIAHCL-GWPDKMJPSA-N. The full InChI is InChI=1S/C12H20F2N2S/c1-5-16(6-7-17-4)12(10(3)13)11(14)8-9(2)15/h8H,2,5-7,15H2,1,3-4H3/b11-8+,12-10-.
What are the key properties of (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine?
(3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine has a molecular weight of 262.37 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-N-ethyl-4,6-difluoro-5-N-(2-methylsulfanylethyl)hepta-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 142263777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).