1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one

C21H25FN4O2S — CID 134556429

IUPAC1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one
SMILESCC(F)COc1cccc(CCNCc2ccc(CN3CC(=S)NC3=O)cn2)c1
InChIInChI=1S/C21H25FN4O2S/c1-15(22)14-28-19-4-2-3-16(9-19)7-8-23-11-18-6-5-17(10-24-18)12-26-13-20(29)25-21(26)27/h2-6,9-10,15,23H,7-8,11-14H2,1H3,(H,25,27,29)
InChIKeyDMVKLWBQVSBYJQ-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.00
Rot. Bonds10

About 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one

1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one (PubChem CID 134556429) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one.

Molecular Properties

Compound Name1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one
PubChem CID134556429
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one
SMILESCC(F)COc1cccc(CCNCc2ccc(CN3CC(=S)NC3=O)cn2)c1
InChIInChI=1S/C21H25FN4O2S/c1-15(22)14-28-19-4-2-3-16(9-19)7-8-23-11-18-6-5-17(10-24-18)12-26-13-20(29)25-21(26)27/h2-6,9-10,15,23H,7-8,11-14H2,1H3,(H,25,27,29)
InChIKeyDMVKLWBQVSBYJQ-UHFFFAOYSA-N
XLogP3.00
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 25385262
1-[3-(2,2-difluoroethoxy)phenyl]-N-methylmethanamine
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(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one?
The IUPAC name of 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one (CID 134556429) is 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one.
What is the SMILES notation for 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one?
The canonical SMILES for 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one is CC(F)COc1cccc(CCNCc2ccc(CN3CC(=S)NC3=O)cn2)c1.
What is the InChIKey of 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one?
The InChIKey is DMVKLWBQVSBYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-15(22)14-28-19-4-2-3-16(9-19)7-8-23-11-18-6-5-17(10-24-18)12-26-13-20(29)25-21(26)27/h2-6,9-10,15,23H,7-8,11-14H2,1H3,(H,25,27,29).
What are the key properties of 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one?
1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one has a molecular weight of 416.52 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[2-[3-(2-fluoropropoxy)phenyl]ethylamino]methyl]-3-pyridinyl]methyl]-4-sulfanylideneimidazolidin-2-one is sourced from PubChem (CID 134556429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).