1-butyl-2-sulfanylideneimidazolidin-4-one

C7H12N2OS — CID 87861297

IUPAC1-butyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1CC(=O)NC1=S
InChIInChI=1S/C7H12N2OS/c1-2-3-4-9-5-6(10)8-7(9)11/h2-5H2,1H3,(H,8,10,11)
InChIKeyWAHRQWYDYTZBLH-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.50
Rot. Bonds3

About 1-butyl-2-sulfanylideneimidazolidin-4-one

1-butyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 87861297) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-butyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-butyl-2-sulfanylideneimidazolidin-4-one
PubChem CID87861297
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-butyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1CC(=O)NC1=S
InChIInChI=1S/C7H12N2OS/c1-2-3-4-9-5-6(10)8-7(9)11/h2-5H2,1H3,(H,8,10,11)
InChIKeyWAHRQWYDYTZBLH-UHFFFAOYSA-N
XLogP0.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
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-butyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-butyl-2-sulfanylideneimidazolidin-4-one (CID 87861297) is 1-butyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-butyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-butyl-2-sulfanylideneimidazolidin-4-one is CCCCN1CC(=O)NC1=S.
What is the InChIKey of 1-butyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WAHRQWYDYTZBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-3-4-9-5-6(10)8-7(9)11/h2-5H2,1H3,(H,8,10,11).
What are the key properties of 1-butyl-2-sulfanylideneimidazolidin-4-one?
1-butyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 172.25 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 87861297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).