(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C23H26IN5S — CID 100528883

IUPAC(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1I
InChIInChI=1S/C23H26IN5S/c1-15-19(20(24)16(2)27-15)22-21(18-11-6-7-12-26-18)28-23(30)29(22)14-8-13-25-17-9-4-3-5-10-17/h3-7,9-12,21-22,25,27H,8,13-14H2,1-2H3,(H,28,30)/t21-,22-/m0/s1
InChIKeyGOKAQNFDKWGSBB-VXKWHMMOSA-N
MW531.47 g/mol
LogP5.11
Rot. Bonds7

About (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100528883) has the molecular formula C23H26IN5S and a molecular weight of 531.47 g/mol. Its IUPAC name is (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100528883
Molecular FormulaC23H26IN5S
Molecular Weight531.47 g/mol
Exact Mass531.10
IUPAC Name(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1I
InChIInChI=1S/C23H26IN5S/c1-15-19(20(24)16(2)27-15)22-21(18-11-6-7-12-26-18)28-23(30)29(22)14-8-13-25-17-9-4-3-5-10-17/h3-7,9-12,21-22,25,27H,8,13-14H2,1-2H3,(H,28,30)/t21-,22-/m0/s1
InChIKeyGOKAQNFDKWGSBB-VXKWHMMOSA-N
XLogP5.11
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(1,2,5-trimethylpyrrol-3-yl)imidazolidine-2-thione
CID 100530011
(4R,5R)-1-(3-anilinopropyl)-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100528346
(4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
CID 100528642
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100528402
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532064
1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133242172
(4S,5S)-1-(3-anilinopropyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531371
(4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100533279
1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242155
(4R,5S)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100533253
(4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532267
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531303

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100528883) is (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1I.
What is the InChIKey of (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is GOKAQNFDKWGSBB-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H26IN5S/c1-15-19(20(24)16(2)27-15)22-21(18-11-6-7-12-26-18)28-23(30)29(22)14-8-13-25-17-9-4-3-5-10-17/h3-7,9-12,21-22,25,27H,8,13-14H2,1-2H3,(H,28,30)/t21-,22-/m0/s1.
What are the key properties of (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 531.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100528883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).