1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C23H27N5S — CID 133156455

IUPAC1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)n1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C23H27N5S/c1-16(2)27-14-12-17(15-27)22-21(20-7-5-6-13-24-20)25-23(29)28(22)19-10-8-18(9-11-19)26(3)4/h5-16,21-22H,1-4H3,(H,25,29)
InChIKeyYEJXKVUISIFMGL-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156455) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133156455
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)n1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C23H27N5S/c1-16(2)27-14-12-17(15-27)22-21(20-7-5-6-13-24-20)25-23(29)28(22)19-10-8-18(9-11-19)26(3)4/h5-16,21-22H,1-4H3,(H,25,29)
InChIKeyYEJXKVUISIFMGL-UHFFFAOYSA-N
XLogP4.71
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183854
1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224274
1-(2-fluorophenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182343
1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156487
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157135
1-[4-(dimethylamino)phenyl]-5-(1-methylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156539
1-[4-(dimethylamino)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156542
N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591175
N-[2-methoxy-5-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591190
1-cyclopentyl-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133241865
(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720
N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 100541329

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156455) is 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)n1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is YEJXKVUISIFMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S/c1-16(2)27-14-12-17(15-27)22-21(20-7-5-6-13-24-20)25-23(29)28(22)19-10-8-18(9-11-19)26(3)4/h5-16,21-22H,1-4H3,(H,25,29).
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 405.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).