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

C31H29FN2O3S — CID 143652063

IUPAC(4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione
SMILESCOc1ccc([C@@H]2[C@H](CCC(O)c3ccc(F)cc3)NC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C31H29FN2O3S/c1-37-25-15-16-26(29(36)19-25)30-27(17-18-28(35)22-7-11-23(32)12-8-22)33-31(38)34(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27-28,30,35-36H,17-18H2,1H3,(H,33,38)/t27-,28?,30+/m0/s1
InChIKeyOHWPCNQTYIDCOO-MQDSBKNASA-N
MW528.65 g/mol
LogP6.53
Rot. Bonds8

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

(4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione (PubChem CID 143652063) has the molecular formula C31H29FN2O3S and a molecular weight of 528.65 g/mol. Its IUPAC name is (4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione
PubChem CID143652063
Molecular FormulaC31H29FN2O3S
Molecular Weight528.65 g/mol
Exact Mass528.19
IUPAC Name(4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione
SMILESCOc1ccc([C@@H]2[C@H](CCC(O)c3ccc(F)cc3)NC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C31H29FN2O3S/c1-37-25-15-16-26(29(36)19-25)30-27(17-18-28(35)22-7-11-23(32)12-8-22)33-31(38)34(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27-28,30,35-36H,17-18H2,1H3,(H,33,38)/t27-,28?,30+/m0/s1
InChIKeyOHWPCNQTYIDCOO-MQDSBKNASA-N
XLogP6.53
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.53
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-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione?
The IUPAC name of (4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione (CID 143652063) is (4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione?
The canonical SMILES for (4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione is COc1ccc([C@@H]2[C@H](CCC(O)c3ccc(F)cc3)NC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of (4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione?
The InChIKey is OHWPCNQTYIDCOO-MQDSBKNASA-N. The full InChI is InChI=1S/C31H29FN2O3S/c1-37-25-15-16-26(29(36)19-25)30-27(17-18-28(35)22-7-11-23(32)12-8-22)33-31(38)34(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27-28,30,35-36H,17-18H2,1H3,(H,33,38)/t27-,28?,30+/m0/s1.
What are the key properties of (4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione?
(4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione has a molecular weight of 528.65 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-(2-hydroxy-4-methoxyphenyl)-1-(4-phenylphenyl)imidazolidine-2-thione is sourced from PubChem (CID 143652063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).