(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione

C17H18N2S — CID 170900554

IUPAC(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione
SMILESC[C@H]1NC(=S)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C17H18N2S/c1-13-16(15-10-6-3-7-11-15)19(17(20)18-13)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,18,20)/t13-,16-/m1/s1
InChIKeyPUPIIFBZLLNNHN-CZUORRHYSA-N
MW282.41 g/mol
LogP3.51
Rot. Bonds3

About (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione

(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione (PubChem CID 170900554) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione
PubChem CID170900554
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione
SMILESC[C@H]1NC(=S)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C17H18N2S/c1-13-16(15-10-6-3-7-11-15)19(17(20)18-13)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,18,20)/t13-,16-/m1/s1
InChIKeyPUPIIFBZLLNNHN-CZUORRHYSA-N
XLogP3.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione (CID 170900554) is (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione is C[C@H]1NC(=S)N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione?
The InChIKey is PUPIIFBZLLNNHN-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-13-16(15-10-6-3-7-11-15)19(17(20)18-13)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,18,20)/t13-,16-/m1/s1.
What are the key properties of (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione?
(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione has a molecular weight of 282.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione is sourced from PubChem (CID 170900554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).