(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione

C42H49N5O2S2 — CID 51359509

IUPAC(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione
SMILESOc1ccc(C[C@H]2CN([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccccc3)C(=S)N2CCc2ccccc2)cc1
InChIInChI=1S/C42H49N5O2S2/c48-39-17-13-33(14-18-39)25-37(28-44-22-7-12-35(44)29-46-36(27-43-41(46)50)24-32-10-5-2-6-11-32)47-30-38(26-34-15-19-40(49)20-16-34)45(42(47)51)23-21-31-8-3-1-4-9-31/h1-6,8-11,13-20,35-38,48-49H,7,12,21-30H2,(H,43,50)/t35-,36+,37+,38+/m1/s1
InChIKeyGLCILIXBJHCTML-SPWOZAQASA-N
MW720.02 g/mol
LogP6.03
Rot. Bonds14

About (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione

(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione (PubChem CID 51359509) has the molecular formula C42H49N5O2S2 and a molecular weight of 720.02 g/mol. Its IUPAC name is (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione.

Molecular Properties

Compound Name(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione
PubChem CID51359509
Molecular FormulaC42H49N5O2S2
Molecular Weight720.02 g/mol
Exact Mass719.33
IUPAC Name(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione
SMILESOc1ccc(C[C@H]2CN([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccccc3)C(=S)N2CCc2ccccc2)cc1
InChIInChI=1S/C42H49N5O2S2/c48-39-17-13-33(14-18-39)25-37(28-44-22-7-12-35(44)29-46-36(27-43-41(46)50)24-32-10-5-2-6-11-32)47-30-38(26-34-15-19-40(49)20-16-34)45(42(47)51)23-21-31-8-3-1-4-9-31/h1-6,8-11,13-20,35-38,48-49H,7,12,21-30H2,(H,43,50)/t35-,36+,37+,38+/m1/s1
InChIKeyGLCILIXBJHCTML-SPWOZAQASA-N
XLogP6.03
TPSA65.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.02
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione?
The IUPAC name of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione (CID 51359509) is (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione.
What is the SMILES notation for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione?
The canonical SMILES for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione is Oc1ccc(C[C@H]2CN([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccccc3)C(=S)N2CCc2ccccc2)cc1.
What is the InChIKey of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione?
The InChIKey is GLCILIXBJHCTML-SPWOZAQASA-N. The full InChI is InChI=1S/C42H49N5O2S2/c48-39-17-13-33(14-18-39)25-37(28-44-22-7-12-35(44)29-46-36(27-43-41(46)50)24-32-10-5-2-6-11-32)47-30-38(26-34-15-19-40(49)20-16-34)45(42(47)51)23-21-31-8-3-1-4-9-31/h1-6,8-11,13-20,35-38,48-49H,7,12,21-30H2,(H,43,50)/t35-,36+,37+,38+/m1/s1.
What are the key properties of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione?
(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione has a molecular weight of 720.02 g/mol, XLogP of 6.03, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione is sourced from PubChem (CID 51359509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).