(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione

C29H26N2S — CID 24767043

IUPAC(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
SMILESS=C1N(Cc2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H26N2S/c32-29-30(21-23-13-5-1-6-14-23)27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)31(29)22-24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28-/m0/s1
InChIKeyOORTYQSHVSEPIX-NSOVKSMOSA-N
MW434.61 g/mol
LogP6.77
Rot. Bonds6

About (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione

(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione (PubChem CID 24767043) has the molecular formula C29H26N2S and a molecular weight of 434.61 g/mol. Its IUPAC name is (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
PubChem CID24767043
Molecular FormulaC29H26N2S
Molecular Weight434.61 g/mol
Exact Mass434.18
IUPAC Name(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
SMILESS=C1N(Cc2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H26N2S/c32-29-30(21-23-13-5-1-6-14-23)27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)31(29)22-24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28-/m0/s1
InChIKeyOORTYQSHVSEPIX-NSOVKSMOSA-N
XLogP6.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione
CID 170900554
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784
(4R)-1,3-dibenzyl-4,5-diphenyl-1,3,2-diazaphospholidin-2-ium 2-oxide
CID 138962724
(4S)-1-benzyl-3-ethenyl-4-phenylazetidin-2-one
CID 11265521
4-amino-1-benzyl-5-phenylpyrrolidin-2-one
CID 83693774
2-benzyl-4-phenyltriazetidine
CID 121323485
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
1-benzyl-4-(4-bromophenyl)-3-phenylazetidin-2-one
CID 101419335
(3S,4R)-1-benzyl-3-(N-methylanilino)-4-phenylazetidin-2-one
CID 134919617
(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
CID 101377362
(4S,5R)-1-benzyl-5-methyl-4-phenylimidazolidin-2-one
CID 131844665

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione (CID 24767043) is (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione is S=C1N(Cc2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione?
The InChIKey is OORTYQSHVSEPIX-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H26N2S/c32-29-30(21-23-13-5-1-6-14-23)27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)31(29)22-24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28-/m0/s1.
What are the key properties of (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione?
(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione has a molecular weight of 434.61 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione is sourced from PubChem (CID 24767043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).