3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione

C17H23N3O3S — CID 3382092

IUPAC3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)NC(CCSC)C2=O)c1C
InChIInChI=1S/C17H23N3O3S/c1-5-7-19-11(2)9-13(12(19)3)15(21)10-20-16(22)14(6-8-24-4)18-17(20)23/h5,9,14H,1,6-8,10H2,2-4H3,(H,18,23)
InChIKeyBYNUNBPBPZNTHF-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.15
Rot. Bonds8

About 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione

3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione (PubChem CID 3382092) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
PubChem CID3382092
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)NC(CCSC)C2=O)c1C
InChIInChI=1S/C17H23N3O3S/c1-5-7-19-11(2)9-13(12(19)3)15(21)10-20-16(22)14(6-8-24-4)18-17(20)23/h5,9,14H,1,6-8,10H2,2-4H3,(H,18,23)
InChIKeyBYNUNBPBPZNTHF-UHFFFAOYSA-N
XLogP2.15
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione (CID 3382092) is 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione is C=CCn1c(C)cc(C(=O)CN2C(=O)NC(CCSC)C2=O)c1C.
What is the InChIKey of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The InChIKey is BYNUNBPBPZNTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-7-19-11(2)9-13(12(19)3)15(21)10-20-16(22)14(6-8-24-4)18-17(20)23/h5,9,14H,1,6-8,10H2,2-4H3,(H,18,23).
What are the key properties of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione has a molecular weight of 349.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 3382092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).