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

C16H16N2OS2 — CID 4062304

IUPAC3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)CN(Cc3sccc3C)C2=S)c1
InChIInChI=1S/C16H16N2OS2/c1-11-4-3-5-13(8-11)18-15(19)10-17(16(18)20)9-14-12(2)6-7-21-14/h3-8H,9-10H2,1-2H3
InChIKeyOFETYQDOGRGXDW-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.50
Rot. Bonds3

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

3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4062304) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID4062304
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)CN(Cc3sccc3C)C2=S)c1
InChIInChI=1S/C16H16N2OS2/c1-11-4-3-5-13(8-11)18-15(19)10-17(16(18)20)9-14-12(2)6-7-21-14/h3-8H,9-10H2,1-2H3
InChIKeyOFETYQDOGRGXDW-UHFFFAOYSA-N
XLogP3.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.50
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-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 4062304) is 3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one is Cc1cccc(N2C(=O)CN(Cc3sccc3C)C2=S)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OFETYQDOGRGXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-11-4-3-5-13(8-11)18-15(19)10-17(16(18)20)9-14-12(2)6-7-21-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 316.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4062304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).