1,3-diethyl-2-sulfanylideneimidazolidin-4-one

C7H12N2OS — CID 4841850

IUPAC1,3-diethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CC(=O)N(CC)C1=S
InChIInChI=1S/C7H12N2OS/c1-3-8-5-6(10)9(4-2)7(8)11/h3-5H2,1-2H3
InChIKeyZMKPQZCXJZTYHK-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.46
Rot. Bonds2

About 1,3-diethyl-2-sulfanylideneimidazolidin-4-one

1,3-diethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 4841850) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1,3-diethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID4841850
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1,3-diethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CC(=O)N(CC)C1=S
InChIInChI=1S/C7H12N2OS/c1-3-8-5-6(10)9(4-2)7(8)11/h3-5H2,1-2H3
InChIKeyZMKPQZCXJZTYHK-UHFFFAOYSA-N
XLogP0.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-diethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1,3-diethyl-2-sulfanylideneimidazolidin-4-one (CID 4841850) is 1,3-diethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1,3-diethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1,3-diethyl-2-sulfanylideneimidazolidin-4-one is CCN1CC(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZMKPQZCXJZTYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3-8-5-6(10)9(4-2)7(8)11/h3-5H2,1-2H3.
What are the key properties of 1,3-diethyl-2-sulfanylideneimidazolidin-4-one?
1,3-diethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 172.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4841850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).