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

C20H28FN3O3S — CID 162532103

IUPAC1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione
SMILESCC(F)COc1cccc(SNC(C)(C)CCC/C=C/N2CC(=O)NC2=O)c1
InChIInChI=1S/C20H28FN3O3S/c1-15(21)14-27-16-8-7-9-17(12-16)28-23-20(2,3)10-5-4-6-11-24-13-18(25)22-19(24)26/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3,(H,22,25,26)/b11-6+
InChIKeyFDCARRHAVQCRTI-IZZDOVSWSA-N
MW409.53 g/mol
LogP4.03
Rot. Bonds11

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

1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione (PubChem CID 162532103) has the molecular formula C20H28FN3O3S and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione
PubChem CID162532103
Molecular FormulaC20H28FN3O3S
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione
SMILESCC(F)COc1cccc(SNC(C)(C)CCC/C=C/N2CC(=O)NC2=O)c1
InChIInChI=1S/C20H28FN3O3S/c1-15(21)14-27-16-8-7-9-17(12-16)28-23-20(2,3)10-5-4-6-11-24-13-18(25)22-19(24)26/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3,(H,22,25,26)/b11-6+
InChIKeyFDCARRHAVQCRTI-IZZDOVSWSA-N
XLogP4.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione
CID 145227371
3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide
CID 135198047
(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide
CID 170116440
3-(2-fluoropropoxy)phenol
CID 84653742
3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide
CID 146230379
3-methyl-N-[3-(2-methylpropoxy)phenyl]pyrrolidine-3-carboxamide
CID 63139773
1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione
CID 134559070
4-[3-(2-methylpropoxy)benzoyl]piperazin-2-one
CID 60645920
2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one
CID 143544861
1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
CID 147856409
N-[3-(2,2-difluoroethoxy)phenyl]formamide
CID 168653985
1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene
CID 21484319

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione (CID 162532103) is 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione is CC(F)COc1cccc(SNC(C)(C)CCC/C=C/N2CC(=O)NC2=O)c1.
What is the InChIKey of 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione?
The InChIKey is FDCARRHAVQCRTI-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H28FN3O3S/c1-15(21)14-27-16-8-7-9-17(12-16)28-23-20(2,3)10-5-4-6-11-24-13-18(25)22-19(24)26/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3,(H,22,25,26)/b11-6+.
What are the key properties of 1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione?
1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione has a molecular weight of 409.53 g/mol, XLogP of 4.03, 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-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162532103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).