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

C29H29Cl2N5S — CID 100531187

IUPAC(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C29H29Cl2N5S/c1-19-18-22(20(2)36(19)25-14-8-12-23(30)26(25)31)28-27(24-13-6-7-15-33-24)34-29(37)35(28)17-9-16-32-21-10-4-3-5-11-21/h3-8,10-15,18,27-28,32H,9,16-17H2,1-2H3,(H,34,37)/t27-,28+/m0/s1
InChIKeySNTVLUXXIPCMDY-WUFINQPMSA-N
MW550.56 g/mol
LogP7.27
Rot. Bonds8

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

(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100531187) has the molecular formula C29H29Cl2N5S and a molecular weight of 550.56 g/mol. Its IUPAC name is (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100531187
Molecular FormulaC29H29Cl2N5S
Molecular Weight550.56 g/mol
Exact Mass549.15
IUPAC Name(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C29H29Cl2N5S/c1-19-18-22(20(2)36(19)25-14-8-12-23(30)26(25)31)28-27(24-13-6-7-15-33-24)34-29(37)35(28)17-9-16-32-21-10-4-3-5-11-21/h3-8,10-15,18,27-28,32H,9,16-17H2,1-2H3,(H,34,37)/t27-,28+/m0/s1
InChIKeySNTVLUXXIPCMDY-WUFINQPMSA-N
XLogP7.27
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 57.27
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

(4S,5R)-1-(3-anilinopropyl)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100530726
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531303
(4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531371
1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242112
1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242086
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione
CID 100530011
(4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100528760
(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
5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182095
3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100698237
3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100675423
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100531187) is (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-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-c1cccc(Cl)c1Cl.
What is the InChIKey of (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is SNTVLUXXIPCMDY-WUFINQPMSA-N. The full InChI is InChI=1S/C29H29Cl2N5S/c1-19-18-22(20(2)36(19)25-14-8-12-23(30)26(25)31)28-27(24-13-6-7-15-33-24)34-29(37)35(28)17-9-16-32-21-10-4-3-5-11-21/h3-8,10-15,18,27-28,32H,9,16-17H2,1-2H3,(H,34,37)/t27-,28+/m0/s1.
What are the key properties of (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 550.56 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100531187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).