ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate

C13H23N3O3S — CID 3070480

IUPACethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
SMILESCCOC(=O)CCC1NC(=S)N(CCCN(C)C)C1=O
InChIInChI=1S/C13H23N3O3S/c1-4-19-11(17)7-6-10-12(18)16(13(20)14-10)9-5-8-15(2)3/h10H,4-9H2,1-3H3,(H,14,20)
InChIKeyPQBQGGLPLQKVBA-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.37
Rot. Bonds8

About ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate

ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate (PubChem CID 3070480) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
PubChem CID3070480
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Nameethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
SMILESCCOC(=O)CCC1NC(=S)N(CCCN(C)C)C1=O
InChIInChI=1S/C13H23N3O3S/c1-4-19-11(17)7-6-10-12(18)16(13(20)14-10)9-5-8-15(2)3/h10H,4-9H2,1-3H3,(H,14,20)
InChIKeyPQBQGGLPLQKVBA-UHFFFAOYSA-N
XLogP0.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-5-oxo-2-thioxo-4-imidazolidinepropanoic acid
CID 3487246
4-Imidazolidinepropionic acid, 1-(3-(dimethylamino)propyl)-5-oxo-2-thioxo-, ethyl ester, hydrochloride, (+-)-
CID 3070479
methyl 3-[(4S)-1-methyl-2,5-dioxoimidazolidin-4-yl]propanoate
CID 59157725
methyl (2S)-1-[4-(dimethylcarbamothioylamino)butanoyl]pyrrolidine-2-carboxylate
CID 91366237
6-[3-(5-Oxo-2-sulfanylideneimidazolidin-4-yl)propanoyloxy]hexyl 2,2-dimethylpropanoate
CID 156479770
3-[(4R)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 740822
3-[(4S)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
CID 1810649
3-[(4S)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 1810650
3-(1-Methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
CID 4149053
3-[(4R)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
CID 6935068
Ethyl 3-(2,5-dioxoimidazolidin-4-yl)propanoate
CID 14678130
3-(1-Cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
CID 23826036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate (CID 3070480) is ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate is CCOC(=O)CCC1NC(=S)N(CCCN(C)C)C1=O.
What is the InChIKey of ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
The InChIKey is PQBQGGLPLQKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-4-19-11(17)7-6-10-12(18)16(13(20)14-10)9-5-8-15(2)3/h10H,4-9H2,1-3H3,(H,14,20).
What are the key properties of ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate has a molecular weight of 301.41 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate is sourced from PubChem (CID 3070480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).