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

C10H18ClN3O3S — CID 3070477

IUPAC2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride
SMILESCN(C)CCCN1C(=O)C(CC(=O)O)NC1=S.Cl
InChIInChI=1S/C10H17N3O3S.ClH/c1-12(2)4-3-5-13-9(16)7(6-8(14)15)11-10(13)17;/h7H,3-6H2,1-2H3,(H,11,17)(H,14,15);1H
InChIKeyZIJRGDOBZHCOON-UHFFFAOYSA-N
MW295.79 g/mol
LogP-0.08
Rot. Bonds6

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

2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride (PubChem CID 3070477) has the molecular formula C10H18ClN3O3S and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride
PubChem CID3070477
Molecular FormulaC10H18ClN3O3S
Molecular Weight295.79 g/mol
Exact Mass295.08
IUPAC Name2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride
SMILESCN(C)CCCN1C(=O)C(CC(=O)O)NC1=S.Cl
InChIInChI=1S/C10H17N3O3S.ClH/c1-12(2)4-3-5-13-9(16)7(6-8(14)15)11-10(13)17;/h7H,3-6H2,1-2H3,(H,11,17)(H,14,15);1H
InChIKeyZIJRGDOBZHCOON-UHFFFAOYSA-N
XLogP-0.08
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride (CID 3070477) is 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride is CN(C)CCCN1C(=O)C(CC(=O)O)NC1=S.Cl.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride?
The InChIKey is ZIJRGDOBZHCOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S.ClH/c1-12(2)4-3-5-13-9(16)7(6-8(14)15)11-10(13)17;/h7H,3-6H2,1-2H3,(H,11,17)(H,14,15);1H.
What are the key properties of 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride?
2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride has a molecular weight of 295.79 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 3070477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).