(4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione

C21H23N5S — CID 100528642

IUPAC(4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1CCCNc1ccccc1
InChIInChI=1S/C21H23N5S/c27-21-25-19(17-10-4-5-12-23-17)20(18-11-6-13-24-18)26(21)15-7-14-22-16-8-2-1-3-9-16/h1-6,8-13,19-20,22,24H,7,14-15H2,(H,25,27)/t19-,20-/m1/s1
InChIKeyLNBXIOJXIDFQBZ-WOJBJXKFSA-N
MW377.52 g/mol
LogP3.88
Rot. Bonds7

About (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione

(4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione (PubChem CID 100528642) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
PubChem CID100528642
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name(4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1CCCNc1ccccc1
InChIInChI=1S/C21H23N5S/c27-21-25-19(17-10-4-5-12-23-17)20(18-11-6-13-24-18)26(21)15-7-14-22-16-8-2-1-3-9-16/h1-6,8-13,19-20,22,24H,7,14-15H2,(H,25,27)/t19-,20-/m1/s1
InChIKeyLNBXIOJXIDFQBZ-WOJBJXKFSA-N
XLogP3.88
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100528402
(4R,5R)-1-(3-anilinopropyl)-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100528346
(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100528883
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione
CID 100530011
1-[2-(dimethylamino)ethyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
CID 133222748
1-ethyl-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
CID 133221413
(4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532267
1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133242172
1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242126
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532064
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531303
(4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100530726

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione?
The IUPAC name of (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione (CID 100528642) is (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione?
The canonical SMILES for (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1CCCNc1ccccc1.
What is the InChIKey of (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione?
The InChIKey is LNBXIOJXIDFQBZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H23N5S/c27-21-25-19(17-10-4-5-12-23-17)20(18-11-6-13-24-18)26(21)15-7-14-22-16-8-2-1-3-9-16/h1-6,8-13,19-20,22,24H,7,14-15H2,(H,25,27)/t19-,20-/m1/s1.
What are the key properties of (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione?
(4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 377.52 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 100528642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).