(4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione

C41H53N5OS2 — CID 53300425

IUPAC(4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
SMILESOc1ccc(C[C@H]2CN([C@@H](Cc3ccccc3)CN3CCCC3CN3C(=S)NC[C@@H]3Cc3ccccc3)C(=S)N2CC2CCCCC2)cc1
InChIInChI=1S/C41H53N5OS2/c47-39-20-18-33(19-21-39)25-38-30-46(41(49)45(38)27-34-15-8-3-9-16-34)37(24-32-13-6-2-7-14-32)28-43-22-10-17-35(43)29-44-36(26-42-40(44)48)23-31-11-4-1-5-12-31/h1-2,4-7,11-14,18-21,34-38,47H,3,8-10,15-17,22-30H2,(H,42,48)/t35?,36-,37-,38-/m0/s1
InChIKeyNOKGHPUTVAEQCP-MYHQZBQWSA-N
MW696.04 g/mol
LogP6.66
Rot. Bonds13

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

(4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione (PubChem CID 53300425) has the molecular formula C41H53N5OS2 and a molecular weight of 696.04 g/mol. Its IUPAC name is (4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione.

Molecular Properties

Compound Name(4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
PubChem CID53300425
Molecular FormulaC41H53N5OS2
Molecular Weight696.04 g/mol
Exact Mass695.37
IUPAC Name(4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
SMILESOc1ccc(C[C@H]2CN([C@@H](Cc3ccccc3)CN3CCCC3CN3C(=S)NC[C@@H]3Cc3ccccc3)C(=S)N2CC2CCCCC2)cc1
InChIInChI=1S/C41H53N5OS2/c47-39-20-18-33(19-21-39)25-38-30-46(41(49)45(38)27-34-15-8-3-9-16-34)37(24-32-13-6-2-7-14-32)28-43-22-10-17-35(43)29-44-36(26-42-40(44)48)23-31-11-4-1-5-12-31/h1-2,4-7,11-14,18-21,34-38,47H,3,8-10,15-17,22-30H2,(H,42,48)/t35?,36-,37-,38-/m0/s1
InChIKeyNOKGHPUTVAEQCP-MYHQZBQWSA-N
XLogP6.66
TPSA45.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.04
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?
The IUPAC name of (4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione (CID 53300425) is (4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione.
What is the SMILES notation for (4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?
The canonical SMILES for (4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione is Oc1ccc(C[C@H]2CN([C@@H](Cc3ccccc3)CN3CCCC3CN3C(=S)NC[C@@H]3Cc3ccccc3)C(=S)N2CC2CCCCC2)cc1.
What is the InChIKey of (4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?
The InChIKey is NOKGHPUTVAEQCP-MYHQZBQWSA-N. The full InChI is InChI=1S/C41H53N5OS2/c47-39-20-18-33(19-21-39)25-38-30-46(41(49)45(38)27-34-15-8-3-9-16-34)37(24-32-13-6-2-7-14-32)28-43-22-10-17-35(43)29-44-36(26-42-40(44)48)23-31-11-4-1-5-12-31/h1-2,4-7,11-14,18-21,34-38,47H,3,8-10,15-17,22-30H2,(H,42,48)/t35?,36-,37-,38-/m0/s1.
What are the key properties of (4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?
(4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione has a molecular weight of 696.04 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2S)-1-[2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione is sourced from PubChem (CID 53300425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).