5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C14H16N2O2S2 — CID 4766685

IUPAC5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccsc1C=C1NC(=S)N(CC2CCCO2)C1=O
InChIInChI=1S/C14H16N2O2S2/c1-9-4-6-20-12(9)7-11-13(17)16(14(19)15-11)8-10-3-2-5-18-10/h4,6-7,10H,2-3,5,8H2,1H3,(H,15,19)
InChIKeySZWFUUUSZUEIIL-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.29
Rot. Bonds3

About 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4766685) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4766685
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccsc1C=C1NC(=S)N(CC2CCCO2)C1=O
InChIInChI=1S/C14H16N2O2S2/c1-9-4-6-20-12(9)7-11-13(17)16(14(19)15-11)8-10-3-2-5-18-10/h4,6-7,10H,2-3,5,8H2,1H3,(H,15,19)
InChIKeySZWFUUUSZUEIIL-UHFFFAOYSA-N
XLogP2.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(tetrahydrofuran-2-ylmethyl)-2-thioxoimidazolidin-4-one
CID 6532253
5-[(5-Methyl-2-thienyl)methylene]-3-(tetrahydro-2-furanylmethyl)-2-thioxo-4-imidazolidinone
CID 6532262
(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 838592
(5E)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 838594
(5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 1798378
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 1798381
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 2166233
3-(Oxolan-2-ylmethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 3612168
5-[(5-Methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 4766965
5-[(5-Bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 4767017
(5E)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 5875114
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 6209265

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 4766685) is 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is Cc1ccsc1C=C1NC(=S)N(CC2CCCO2)C1=O.
What is the InChIKey of 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SZWFUUUSZUEIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-9-4-6-20-12(9)7-11-13(17)16(14(19)15-11)8-10-3-2-5-18-10/h4,6-7,10H,2-3,5,8H2,1H3,(H,15,19).
What are the key properties of 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 308.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylthiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4766685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).