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

C13H24ClN3O3S — CID 3070479

IUPACethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCC1NC(=S)N(CCCN(C)C)C1=O.Cl
InChIInChI=1S/C13H23N3O3S.ClH/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);1H
InChIKeyPIDPIEFQZFGKKD-UHFFFAOYSA-N
MW337.87 g/mol
LogP0.79
Rot. Bonds8

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

ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride (PubChem CID 3070479) has the molecular formula C13H24ClN3O3S and a molecular weight of 337.87 g/mol. Its IUPAC name is ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride
PubChem CID3070479
Molecular FormulaC13H24ClN3O3S
Molecular Weight337.87 g/mol
Exact Mass337.12
IUPAC Nameethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCC1NC(=S)N(CCCN(C)C)C1=O.Cl
InChIInChI=1S/C13H23N3O3S.ClH/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);1H
InChIKeyPIDPIEFQZFGKKD-UHFFFAOYSA-N
XLogP0.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride (CID 3070479) is ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride is CCOC(=O)CCC1NC(=S)N(CCCN(C)C)C1=O.Cl.
What is the InChIKey of ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride?
The InChIKey is PIDPIEFQZFGKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S.ClH/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);1H.
What are the key properties of ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride?
ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate;hydrochloride has a molecular weight of 337.87 g/mol, XLogP of 0.79, 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;hydrochloride is sourced from PubChem (CID 3070479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).