(4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C29H30BrN5S — CID 100530726

IUPAC(4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C29H30BrN5S/c1-20-19-23(21(2)35(20)26-15-7-6-13-24(26)30)28-27(25-14-8-9-16-32-25)33-29(36)34(28)18-10-17-31-22-11-4-3-5-12-22/h3-9,11-16,19,27-28,31H,10,17-18H2,1-2H3,(H,33,36)/t27-,28-/m1/s1
InChIKeyWEDLDDXUEFQMSZ-VSGBNLITSA-N
MW560.57 g/mol
LogP6.73
Rot. Bonds8

About (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100530726) has the molecular formula C29H30BrN5S and a molecular weight of 560.57 g/mol. Its IUPAC name is (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100530726
Molecular FormulaC29H30BrN5S
Molecular Weight560.57 g/mol
Exact Mass559.14
IUPAC Name(4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C29H30BrN5S/c1-20-19-23(21(2)35(20)26-15-7-6-13-24(26)30)28-27(25-14-8-9-16-32-25)33-29(36)34(28)18-10-17-31-22-11-4-3-5-12-22/h3-9,11-16,19,27-28,31H,10,17-18H2,1-2H3,(H,33,36)/t27-,28-/m1/s1
InChIKeyWEDLDDXUEFQMSZ-VSGBNLITSA-N
XLogP6.73
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531303
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531187
1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242086
(4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531371
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione
CID 100530011
5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222586
(4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531870
1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242112
2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100658802
(4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100528760
5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222081
3-[(4R,5S)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100710371

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100530726) is (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1ccccc1Br.
What is the InChIKey of (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is WEDLDDXUEFQMSZ-VSGBNLITSA-N. The full InChI is InChI=1S/C29H30BrN5S/c1-20-19-23(21(2)35(20)26-15-7-6-13-24(26)30)28-27(25-14-8-9-16-32-25)33-29(36)34(28)18-10-17-31-22-11-4-3-5-12-22/h3-9,11-16,19,27-28,31H,10,17-18H2,1-2H3,(H,33,36)/t27-,28-/m1/s1.
What are the key properties of (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 560.57 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100530726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).