methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate

C17H19N3O2S2 — CID 133155601

IUPACmethyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1sccc1C
InChIInChI=1S/C17H19N3O2S2/c1-11-7-10-24-16(11)15-14(12-5-3-4-8-18-12)19-17(23)20(15)9-6-13(21)22-2/h3-5,7-8,10,14-15H,6,9H2,1-2H3,(H,19,23)
InChIKeyALVNEXYGENJBHC-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.99
Rot. Bonds5

About methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate

methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate (PubChem CID 133155601) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
PubChem CID133155601
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Namemethyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1sccc1C
InChIInChI=1S/C17H19N3O2S2/c1-11-7-10-24-16(11)15-14(12-5-3-4-8-18-12)19-17(23)20(15)9-6-13(21)22-2/h3-5,7-8,10,14-15H,6,9H2,1-2H3,(H,19,23)
InChIKeyALVNEXYGENJBHC-UHFFFAOYSA-N
XLogP2.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100664788
3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133208436
N-(4-methylphenyl)-3-[(4S,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100679836
2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100655423
methyl 3-[5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155599
methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate
CID 133155440
methyl 3-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155683
methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155789
methyl 3-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155636
methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155625
methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155915
methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133155759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate (CID 133155601) is methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate is COC(=O)CCN1C(=S)NC(c2ccccn2)C1c1sccc1C.
What is the InChIKey of methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The InChIKey is ALVNEXYGENJBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-11-7-10-24-16(11)15-14(12-5-3-4-8-18-12)19-17(23)20(15)9-6-13(21)22-2/h3-5,7-8,10,14-15H,6,9H2,1-2H3,(H,19,23).
What are the key properties of methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate has a molecular weight of 361.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate is sourced from PubChem (CID 133155601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).