methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate

C17H19N3O2S2 — CID 133155440

IUPACmethyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cccs1
InChIInChI=1S/C17H19N3O2S2/c1-22-14(21)8-4-10-20-16(13-7-5-11-24-13)15(19-17(20)23)12-6-2-3-9-18-12/h2-3,5-7,9,11,15-16H,4,8,10H2,1H3,(H,19,23)
InChIKeyZIHMPFXNXNVZAE-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.07
Rot. Bonds6

About methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate

methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate (PubChem CID 133155440) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate
PubChem CID133155440
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Namemethyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cccs1
InChIInChI=1S/C17H19N3O2S2/c1-22-14(21)8-4-10-20-16(13-7-5-11-24-13)15(19-17(20)23)12-6-2-3-9-18-12/h2-3,5-7,9,11,15-16H,4,8,10H2,1H3,(H,19,23)
InChIKeyZIHMPFXNXNVZAE-UHFFFAOYSA-N
XLogP3.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.07
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

methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155789
methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155915
methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155802
N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100720073
N-(2-methylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100720090
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100528402
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155601
N-(2,5-dimethylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100701997
methyl 4-[5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155788
1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133181185
4-pyridin-2-yl-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylimidazolidine-2-thione
CID 133181528

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate?
The IUPAC name of methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate (CID 133155440) is methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate?
The canonical SMILES for methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate is COC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cccs1.
What is the InChIKey of methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate?
The InChIKey is ZIHMPFXNXNVZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-22-14(21)8-4-10-20-16(13-7-5-11-24-13)15(19-17(20)23)12-6-2-3-9-18-12/h2-3,5-7,9,11,15-16H,4,8,10H2,1H3,(H,19,23).
What are the key properties of methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate?
methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate has a molecular weight of 361.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate is sourced from PubChem (CID 133155440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).