(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione

C24H29N5S — CID 100530011

IUPAC(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione
SMILESCc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C
InChIInChI=1S/C24H29N5S/c1-17-16-20(18(2)28(17)3)23-22(21-12-7-8-13-26-21)27-24(30)29(23)15-9-14-25-19-10-5-4-6-11-19/h4-8,10-13,16,22-23,25H,9,14-15H2,1-3H3,(H,27,30)/t22-,23-/m0/s1
InChIKeyIHFWBWDPSSIJCG-GOTSBHOMSA-N
MW419.60 g/mol
LogP4.51
Rot. Bonds7

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

(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione (PubChem CID 100530011) has the molecular formula C24H29N5S and a molecular weight of 419.60 g/mol. Its IUPAC name is (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione
PubChem CID100530011
Molecular FormulaC24H29N5S
Molecular Weight419.60 g/mol
Exact Mass419.21
IUPAC Name(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione
SMILESCc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C
InChIInChI=1S/C24H29N5S/c1-17-16-20(18(2)28(17)3)23-22(21-12-7-8-13-26-21)27-24(30)29(23)15-9-14-25-19-10-5-4-6-11-19/h4-8,10-13,16,22-23,25H,9,14-15H2,1-3H3,(H,27,30)/t22-,23-/m0/s1
InChIKeyIHFWBWDPSSIJCG-GOTSBHOMSA-N
XLogP4.51
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531371
(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
(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-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242086
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531187
(4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100528760
1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242061
N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100666821
N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide
CID 100657651
1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242112
(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100528883

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione (CID 100530011) is (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1C.
What is the InChIKey of (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione?
The InChIKey is IHFWBWDPSSIJCG-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H29N5S/c1-17-16-20(18(2)28(17)3)23-22(21-12-7-8-13-26-21)27-24(30)29(23)15-9-14-25-19-10-5-4-6-11-19/h4-8,10-13,16,22-23,25H,9,14-15H2,1-3H3,(H,27,30)/t22-,23-/m0/s1.
What are the key properties of (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione?
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione has a molecular weight of 419.60 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione is sourced from PubChem (CID 100530011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).