3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one

C16H22N2O3S — CID 3860937

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)C(C(C)C)NC2=S)cc1OC
InChIInChI=1S/C16H22N2O3S/c1-10(2)14-15(19)18(16(22)17-14)8-7-11-5-6-12(20-3)13(9-11)21-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,17,22)
InChIKeyINKQEGZHZRPTOF-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.99
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3860937) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one
PubChem CID3860937
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)C(C(C)C)NC2=S)cc1OC
InChIInChI=1S/C16H22N2O3S/c1-10(2)14-15(19)18(16(22)17-14)8-7-11-5-6-12(20-3)13(9-11)21-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,17,22)
InChIKeyINKQEGZHZRPTOF-UHFFFAOYSA-N
XLogP1.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one (CID 3860937) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one is COc1ccc(CCN2C(=O)C(C(C)C)NC2=S)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is INKQEGZHZRPTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-10(2)14-15(19)18(16(22)17-14)8-7-11-5-6-12(20-3)13(9-11)21-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,17,22).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 322.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3860937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).