1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C21H20N4O2S — CID 133156961

IUPAC1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)[nH]1
InChIInChI=1S/C21H20N4O2S/c1-12-9-15(13(2)23-12)20-19(16-5-3-4-8-22-16)24-21(28)25(20)14-6-7-17-18(10-14)27-11-26-17/h3-10,19-20,23H,11H2,1-2H3,(H,24,28)
InChIKeyJICDSOYUPLMXRV-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.93
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156961) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133156961
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)[nH]1
InChIInChI=1S/C21H20N4O2S/c1-12-9-15(13(2)23-12)20-19(16-5-3-4-8-22-16)24-21(28)25(20)14-6-7-17-18(10-14)27-11-26-17/h3-10,19-20,23H,11H2,1-2H3,(H,24,28)
InChIKeyJICDSOYUPLMXRV-UHFFFAOYSA-N
XLogP3.93
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157012
1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224442
1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157014
1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157029
(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100501208
1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156969
(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596960
2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133157020
(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599988
N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100646227
1-(1,3-benzodioxol-5-yl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157089
5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133184023

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156961) is 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)[nH]1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is JICDSOYUPLMXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-12-9-15(13(2)23-12)20-19(16-5-3-4-8-22-16)24-21(28)25(20)14-6-7-17-18(10-14)27-11-26-17/h3-10,19-20,23H,11H2,1-2H3,(H,24,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 392.48 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).