(4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione

C19H16BrN3S2 — CID 100504361

IUPAC(4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)ccc1Br
InChIInChI=1S/C19H16BrN3S2/c1-12-11-13(7-8-14(12)20)23-18(16-6-4-10-25-16)17(22-19(23)24)15-5-2-3-9-21-15/h2-11,17-18H,1H3,(H,22,24)/t17-,18-/m1/s1
InChIKeyQWENBBRNYQWTHC-QZTJIDSGSA-N
MW430.40 g/mol
LogP5.39
Rot. Bonds3

About (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione (PubChem CID 100504361) has the molecular formula C19H16BrN3S2 and a molecular weight of 430.40 g/mol. Its IUPAC name is (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
PubChem CID100504361
Molecular FormulaC19H16BrN3S2
Molecular Weight430.40 g/mol
Exact Mass429.00
IUPAC Name(4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)ccc1Br
InChIInChI=1S/C19H16BrN3S2/c1-12-11-13(7-8-14(12)20)23-18(16-6-4-10-25-16)17(22-19(23)24)15-5-2-3-9-21-15/h2-11,17-18H,1H3,(H,22,24)/t17-,18-/m1/s1
InChIKeyQWENBBRNYQWTHC-QZTJIDSGSA-N
XLogP5.39
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-hydroxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133156276
1-(4-methoxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133155936
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100505594
(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100596502
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100507763
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509600
5-(4-bromothiophen-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183330
1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224411
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508483
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100506206
(4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100504599
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100505971

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione (CID 100504361) is (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)ccc1Br.
What is the InChIKey of (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione?
The InChIKey is QWENBBRNYQWTHC-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H16BrN3S2/c1-12-11-13(7-8-14(12)20)23-18(16-6-4-10-25-16)17(22-19(23)24)15-5-2-3-9-21-15/h2-11,17-18H,1H3,(H,22,24)/t17-,18-/m1/s1.
What are the key properties of (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione?
(4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione has a molecular weight of 430.40 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100504361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).