5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one

C9H14N2OS — CID 130727468

IUPAC5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)=CCN1C(=O)C(C)NC1=S
InChIInChI=1S/C9H14N2OS/c1-6(2)4-5-11-8(12)7(3)10-9(11)13/h4,7H,5H2,1-3H3,(H,10,13)
InChIKeyLTNJIFDDOAAYMF-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.06
Rot. Bonds2

About 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one

5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 130727468) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID130727468
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)=CCN1C(=O)C(C)NC1=S
InChIInChI=1S/C9H14N2OS/c1-6(2)4-5-11-8(12)7(3)10-9(11)13/h4,7H,5H2,1-3H3,(H,10,13)
InChIKeyLTNJIFDDOAAYMF-UHFFFAOYSA-N
XLogP1.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one (CID 130727468) is 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one is CC(C)=CCN1C(=O)C(C)NC1=S.
What is the InChIKey of 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LTNJIFDDOAAYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6(2)4-5-11-8(12)7(3)10-9(11)13/h4,7H,5H2,1-3H3,(H,10,13).
What are the key properties of 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one?
5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylbut-2-enyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 130727468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).