(4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione

C25H25FN2O3S — CID 11857399

IUPAC(4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione
SMILESCOc1ccc([C@@H]2[C@H](CC[C@H](O)c3ccc(F)cc3)NC(=S)N2c2ccccc2)c(O)c1
InChIInChI=1S/C25H25FN2O3S/c1-31-19-11-12-20(23(30)15-19)24-21(13-14-22(29)16-7-9-17(26)10-8-16)27-25(32)28(24)18-5-3-2-4-6-18/h2-12,15,21-22,24,29-30H,13-14H2,1H3,(H,27,32)/t21-,22-,24+/m0/s1
InChIKeyTYYHWWCAQYURLE-WPFOTENUSA-N
MW452.55 g/mol
LogP4.86
Rot. Bonds7

About (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione

(4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione (PubChem CID 11857399) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione
PubChem CID11857399
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name(4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione
SMILESCOc1ccc([C@@H]2[C@H](CC[C@H](O)c3ccc(F)cc3)NC(=S)N2c2ccccc2)c(O)c1
InChIInChI=1S/C25H25FN2O3S/c1-31-19-11-12-20(23(30)15-19)24-21(13-14-22(29)16-7-9-17(26)10-8-16)27-25(32)28(24)18-5-3-2-4-6-18/h2-12,15,21-22,24,29-30H,13-14H2,1H3,(H,27,32)/t21-,22-,24+/m0/s1
InChIKeyTYYHWWCAQYURLE-WPFOTENUSA-N
XLogP4.86
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione (CID 11857399) is (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione is COc1ccc([C@@H]2[C@H](CC[C@H](O)c3ccc(F)cc3)NC(=S)N2c2ccccc2)c(O)c1.
What is the InChIKey of (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione?
The InChIKey is TYYHWWCAQYURLE-WPFOTENUSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-31-19-11-12-20(23(30)15-19)24-21(13-14-22(29)16-7-9-17(26)10-8-16)27-25(32)28(24)18-5-3-2-4-6-18/h2-12,15,21-22,24,29-30H,13-14H2,1H3,(H,27,32)/t21-,22-,24+/m0/s1.
What are the key properties of (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione?
(4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione has a molecular weight of 452.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione is sourced from PubChem (CID 11857399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).