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

C16H16N2OS2 — CID 4062128

IUPAC3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)CN(Cc2sccc2C)C1=S
InChIInChI=1S/C16H16N2OS2/c1-11-5-3-4-6-13(11)18-15(19)10-17(16(18)20)9-14-12(2)7-8-21-14/h3-8H,9-10H2,1-2H3
InChIKeyXYZXOGGJEAHKCA-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.50
Rot. Bonds3

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

3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4062128) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID4062128
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)CN(Cc2sccc2C)C1=S
InChIInChI=1S/C16H16N2OS2/c1-11-5-3-4-6-13(11)18-15(19)10-17(16(18)20)9-14-12(2)7-8-21-14/h3-8H,9-10H2,1-2H3
InChIKeyXYZXOGGJEAHKCA-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': 'rhod_sat_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-Ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 4062129
3-(3-Methylphenyl)-1-(thien-2-ylmethyl)-2-thioxoimidazolidin-4-one
CID 4535712
3-(3,4-Dimethylphenyl)-1-(thien-2-ylmethyl)-2-thioxoimidazolidin-4-one
CID 4535713
N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
(5E)-3-phenyl-5-(thien-3-ylmethylene)-2-thioxoimidazolidin-4-one
CID 16188811
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
(E)-2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)-N-(p-tolyl)acetamide
CID 1613195
(5E)-3-phenyl-5-(thiophen-3-ylmethylidene)imidazolidine-2,4-dione
CID 1815138
3-(4-Methylphenyl)-2-(2-thienyl)-1,3-thiazolan-4-one
CID 2999563
3-(3,5-Dimethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 4046918
3-(3,4-Dimethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 4062130
3-(3-Methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 4062304

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 4062128) is 3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one is Cc1ccccc1N1C(=O)CN(Cc2sccc2C)C1=S.
What is the InChIKey of 3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XYZXOGGJEAHKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-11-5-3-4-6-13(11)18-15(19)10-17(16(18)20)9-14-12(2)7-8-21-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
3-(2-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-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4062128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).