5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one

C18H24N2OS — CID 3561121

IUPAC5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)N1C(=O)C(=Cc2ccc(C(C)(C)C)cc2)N(C)C1=S
InChIInChI=1S/C18H24N2OS/c1-12(2)20-16(21)15(19(6)17(20)22)11-13-7-9-14(10-8-13)18(3,4)5/h7-12H,1-6H3
InChIKeyQIAMVKQDQIAJCN-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.79
Rot. Bonds2

About 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one

5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3561121) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one
PubChem CID3561121
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)N1C(=O)C(=Cc2ccc(C(C)(C)C)cc2)N(C)C1=S
InChIInChI=1S/C18H24N2OS/c1-12(2)20-16(21)15(19(6)17(20)22)11-13-7-9-14(10-8-13)18(3,4)5/h7-12H,1-6H3
InChIKeyQIAMVKQDQIAJCN-UHFFFAOYSA-N
XLogP3.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one (CID 3561121) is 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one is CC(C)N1C(=O)C(=Cc2ccc(C(C)(C)C)cc2)N(C)C1=S.
What is the InChIKey of 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QIAMVKQDQIAJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-12(2)20-16(21)15(19(6)17(20)22)11-13-7-9-14(10-8-13)18(3,4)5/h7-12H,1-6H3.
What are the key properties of 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 316.47 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3561121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).