3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

C8H14N2OS — CID 3034688

IUPAC3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CC1NC(=S)N(C)C1=O
InChIInChI=1S/C8H14N2OS/c1-5(2)4-6-7(11)10(3)8(12)9-6/h5-6H,4H2,1-3H3,(H,9,12)
InChIKeyHUATVCMZVINTLH-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.75
Rot. Bonds2

About 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 3034688) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID3034688
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CC1NC(=S)N(C)C1=O
InChIInChI=1S/C8H14N2OS/c1-5(2)4-6-7(11)10(3)8(12)9-6/h5-6H,4H2,1-3H3,(H,9,12)
InChIKeyHUATVCMZVINTLH-UHFFFAOYSA-N
XLogP0.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.75
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-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 3034688) is 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is CC(C)CC1NC(=S)N(C)C1=O.
What is the InChIKey of 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HUATVCMZVINTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-5(2)4-6-7(11)10(3)8(12)9-6/h5-6H,4H2,1-3H3,(H,9,12).
What are the key properties of 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 186.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3034688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).