[(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate

C17H16N2O2S — CID 100936892

IUPAC[(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate
SMILESCC(=O)ON1C(=S)N[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-12(20)21-19-16(14-10-6-3-7-11-14)15(18-17(19)22)13-8-4-2-5-9-13/h2-11,15-16H,1H3,(H,18,22)/t15-,16-/m1/s1
InChIKeyWTJYCCLAJGSLPU-HZPDHXFCSA-N
MW312.39 g/mol
LogP3.14
Rot. Bonds3

About [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate

[(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate (PubChem CID 100936892) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate.

Molecular Properties

Compound Name[(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate
PubChem CID100936892
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name[(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate
SMILESCC(=O)ON1C(=S)N[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-12(20)21-19-16(14-10-6-3-7-11-14)15(18-17(19)22)13-8-4-2-5-9-13/h2-11,15-16H,1H3,(H,18,22)/t15-,16-/m1/s1
InChIKeyWTJYCCLAJGSLPU-HZPDHXFCSA-N
XLogP3.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(4R,5S)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl]-2-phenylpropan-1-one
CID 102171962
(4S,5S)-1-methyl-4,5-diphenylimidazolidin-2-one
CID 11831915
methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate
CID 25444962
methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3585513
[1,3-bis(sulfanylidene)isoindol-2-yl] acetate
CID 129117659
[(3aS,7aS)-3-acetyloxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl] acetate
CID 100936893
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
[(4S,5S)-2-ethylimino-4,5-diphenylimidazolidin-1-yl]-phenylmethanone
CID 135461865
ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 25444869
1-methyl-2-phenylpyrrolidine-3-carboxylic acid
CID 71778186
[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate
CID 102078289
5-oxo-2,3-diphenyl-2,3-dihydro-1H-imidazo[1,2-a]pyridine-7-carboxylic acid
CID 175456982

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate?
The IUPAC name of [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate (CID 100936892) is [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate.
What is the SMILES notation for [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate?
The canonical SMILES for [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate is CC(=O)ON1C(=S)N[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate?
The InChIKey is WTJYCCLAJGSLPU-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12(20)21-19-16(14-10-6-3-7-11-14)15(18-17(19)22)13-8-4-2-5-9-13/h2-11,15-16H,1H3,(H,18,22)/t15-,16-/m1/s1.
What are the key properties of [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate?
[(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate has a molecular weight of 312.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate is sourced from PubChem (CID 100936892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).