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

C24H23FN2O3S — CID 11857397

IUPAC(4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione
SMILESOc1ccc([C@@H]2[C@H](CC[C@H](O)c3ccc(F)cc3)NC(=S)N2c2ccccc2)c(O)c1
InChIInChI=1S/C24H23FN2O3S/c25-16-8-6-15(7-9-16)21(29)13-12-20-23(19-11-10-18(28)14-22(19)30)27(24(31)26-20)17-4-2-1-3-5-17/h1-11,14,20-21,23,28-30H,12-13H2,(H,26,31)/t20-,21-,23+/m0/s1
InChIKeyIUBPAMOHSXZTHQ-QNWVGRARSA-N
MW438.52 g/mol
LogP4.56
Rot. Bonds6

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

(4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione (PubChem CID 11857397) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is (4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione
PubChem CID11857397
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name(4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione
SMILESOc1ccc([C@@H]2[C@H](CC[C@H](O)c3ccc(F)cc3)NC(=S)N2c2ccccc2)c(O)c1
InChIInChI=1S/C24H23FN2O3S/c25-16-8-6-15(7-9-16)21(29)13-12-20-23(19-11-10-18(28)14-22(19)30)27(24(31)26-20)17-4-2-1-3-5-17/h1-11,14,20-21,23,28-30H,12-13H2,(H,26,31)/t20-,21-,23+/m0/s1
InChIKeyIUBPAMOHSXZTHQ-QNWVGRARSA-N
XLogP4.56
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.56
H-Bond Donors ≤ 54
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)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione (CID 11857397) is (4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione is Oc1ccc([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)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione?
The InChIKey is IUBPAMOHSXZTHQ-QNWVGRARSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c25-16-8-6-15(7-9-16)21(29)13-12-20-23(19-11-10-18(28)14-22(19)30)27(24(31)26-20)17-4-2-1-3-5-17/h1-11,14,20-21,23,28-30H,12-13H2,(H,26,31)/t20-,21-,23+/m0/s1.
What are the key properties of (4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione?
(4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione has a molecular weight of 438.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(2,4-dihydroxyphenyl)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylimidazolidine-2-thione is sourced from PubChem (CID 11857397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).