3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one

C14H18N2OS — CID 2901023

IUPAC3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCCC(C)C1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C14H18N2OS/c1-3-10(2)12-13(17)16(14(18)15-12)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)
InChIKeyZNMSFGHCOVVUQS-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.32
Rot. Bonds4

About 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one

3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2901023) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one
PubChem CID2901023
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCCC(C)C1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C14H18N2OS/c1-3-10(2)12-13(17)16(14(18)15-12)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)
InChIKeyZNMSFGHCOVVUQS-UHFFFAOYSA-N
XLogP2.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.32
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 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one (CID 2901023) is 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one is CCC(C)C1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZNMSFGHCOVVUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-3-10(2)12-13(17)16(14(18)15-12)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18).
What are the key properties of 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one?
3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 262.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-butan-2-yl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2901023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).