3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one

C17H18N2OS2 — CID 4062129

IUPAC3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1
InChIInChI=1S/C17H18N2OS2/c1-3-13-4-6-14(7-5-13)19-16(20)11-18(17(19)21)10-15-12(2)8-9-22-15/h4-9H,3,10-11H2,1-2H3
InChIKeyXTBKAMGQJMLJDW-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.75
Rot. Bonds4

About 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one

3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4062129) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID4062129
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1
InChIInChI=1S/C17H18N2OS2/c1-3-13-4-6-14(7-5-13)19-16(20)11-18(17(19)21)10-15-12(2)8-9-22-15/h4-9H,3,10-11H2,1-2H3
InChIKeyXTBKAMGQJMLJDW-UHFFFAOYSA-N
XLogP3.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 4062129) is 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one is CCc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XTBKAMGQJMLJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-3-13-4-6-14(7-5-13)19-16(20)11-18(17(19)21)10-15-12(2)8-9-22-15/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 330.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4062129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).