(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione

C28H28BrClN4S — CID 100504909

IUPAC(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)cc21
InChIInChI=1S/C28H28BrClN4S/c1-16-12-18(9-10-21(16)29)34-26(25(32-27(34)35)23-8-6-7-11-31-23)20-13-19-17(2)15-28(3,4)33(5)24(19)14-22(20)30/h6-15,25-26H,1-5H3,(H,32,35)/t25-,26-/m0/s1
InChIKeyPADIZXVDRCWAAN-UIOOFZCWSA-N
MW567.98 g/mol
LogP7.61
Rot. Bonds3

About (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100504909) has the molecular formula C28H28BrClN4S and a molecular weight of 567.98 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100504909
Molecular FormulaC28H28BrClN4S
Molecular Weight567.98 g/mol
Exact Mass566.09
IUPAC Name(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)cc21
InChIInChI=1S/C28H28BrClN4S/c1-16-12-18(9-10-21(16)29)34-26(25(32-27(34)35)23-8-6-7-11-31-23)20-13-19-17(2)15-28(3,4)33(5)24(19)14-22(20)30/h6-15,25-26H,1-5H3,(H,32,35)/t25-,26-/m0/s1
InChIKeyPADIZXVDRCWAAN-UIOOFZCWSA-N
XLogP7.61
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.98
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
CID 125080629
5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156122
N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100554050
(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125081575
5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183516
N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 133243436
N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
CID 100547775
(4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 125055209
(4R,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 125056305
N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100573208
(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125054758
5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223375

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100504909) is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)cc21.
What is the InChIKey of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is PADIZXVDRCWAAN-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H28BrClN4S/c1-16-12-18(9-10-21(16)29)34-26(25(32-27(34)35)23-8-6-7-11-31-23)20-13-19-17(2)15-28(3,4)33(5)24(19)14-22(20)30/h6-15,25-26H,1-5H3,(H,32,35)/t25-,26-/m0/s1.
What are the key properties of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 567.98 g/mol, XLogP of 7.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100504909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).