1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione

C20H27F2N3O3S — CID 145227371

IUPAC1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione
SMILESCC(C)(CCC/C=C/N1CCC(=O)NC1=O)NSc1cccc(OCC(F)F)c1
InChIInChI=1S/C20H27F2N3O3S/c1-20(2,10-4-3-5-11-25-12-9-18(26)23-19(25)27)24-29-16-8-6-7-15(13-16)28-14-17(21)22/h5-8,11,13,17,24H,3-4,9-10,12,14H2,1-2H3,(H,23,26,27)/b11-5+
InChIKeyFFLJQBKFVXHXER-VZUCSPMQSA-N
MW427.52 g/mol
LogP4.33
Rot. Bonds11

About 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione

1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione (PubChem CID 145227371) has the molecular formula C20H27F2N3O3S and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione
PubChem CID145227371
Molecular FormulaC20H27F2N3O3S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione
SMILESCC(C)(CCC/C=C/N1CCC(=O)NC1=O)NSc1cccc(OCC(F)F)c1
InChIInChI=1S/C20H27F2N3O3S/c1-20(2,10-4-3-5-11-25-12-9-18(26)23-19(25)27)24-29-16-8-6-7-15(13-16)28-14-17(21)22/h5-8,11,13,17,24H,3-4,9-10,12,14H2,1-2H3,(H,23,26,27)/b11-5+
InChIKeyFFLJQBKFVXHXER-VZUCSPMQSA-N
XLogP4.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione (CID 145227371) is 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione is CC(C)(CCC/C=C/N1CCC(=O)NC1=O)NSc1cccc(OCC(F)F)c1.
What is the InChIKey of 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione?
The InChIKey is FFLJQBKFVXHXER-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H27F2N3O3S/c1-20(2,10-4-3-5-11-25-12-9-18(26)23-19(25)27)24-29-16-8-6-7-15(13-16)28-14-17(21)22/h5-8,11,13,17,24H,3-4,9-10,12,14H2,1-2H3,(H,23,26,27)/b11-5+.
What are the key properties of 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione?
1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione has a molecular weight of 427.52 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 145227371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).