5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione

C19H20N2O3S — CID 3728444

IUPAC5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione
SMILESCC(CCc1ccccc1)N1CC(c2cccc([N+](=O)[O-])c2)OC1=S
InChIInChI=1S/C19H20N2O3S/c1-14(10-11-15-6-3-2-4-7-15)20-13-18(24-19(20)25)16-8-5-9-17(12-16)21(22)23/h2-9,12,14,18H,10-11,13H2,1H3
InChIKeyLLWMJQVSMPERID-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.27
Rot. Bonds6

About 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione

5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione (PubChem CID 3728444) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione
PubChem CID3728444
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione
SMILESCC(CCc1ccccc1)N1CC(c2cccc([N+](=O)[O-])c2)OC1=S
InChIInChI=1S/C19H20N2O3S/c1-14(10-11-15-6-3-2-4-7-15)20-13-18(24-19(20)25)16-8-5-9-17(12-16)21(22)23/h2-9,12,14,18H,10-11,13H2,1H3
InChIKeyLLWMJQVSMPERID-UHFFFAOYSA-N
XLogP4.27
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10784187
2-[Allyl-(1-methyl-3-phenyl-propyl)-amino]-1-(3-nitro-phenyl)-ethanol
CID 2853303
2-[Methyl-(1-methyl-3-phenyl-propyl)-amino]-1-(3-nitro-phenyl)-ethanol
CID 16682035
2-(3-Nitrophenyl)-4-propylmorpholine
CID 15006485
3-Methyl-2-(3-nitrophenyl)-1,3-oxazolidine
CID 3051659
2-[Methyl(4-phenylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanol
CID 600524
Cambridge id 5684120
CID 2861827
2-[Methyl(2-phenylethyl)amino]-1-(3-nitrophenyl)ethanol
CID 2861828
2-Ethyl-5-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine
CID 3606435
(2s,4s,5r)-3,4-Dimethyl-2-(4-nitrophenyl)-5-phenyloxazolidine
CID 12086453
(2r,4s,5r)-3,4-Dimethyl-2-(4-nitrophenyl)-5-phenyloxazolidine
CID 15815961
1-(3-Nitrophenyl)-2-[(4-phenylbutan-2-yl)(prop-2-en-1-yl)amino]ethanol
CID 2853304

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione?
The IUPAC name of 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione (CID 3728444) is 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione.
What is the SMILES notation for 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione?
The canonical SMILES for 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione is CC(CCc1ccccc1)N1CC(c2cccc([N+](=O)[O-])c2)OC1=S.
What is the InChIKey of 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione?
The InChIKey is LLWMJQVSMPERID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14(10-11-15-6-3-2-4-7-15)20-13-18(24-19(20)25)16-8-5-9-17(12-16)21(22)23/h2-9,12,14,18H,10-11,13H2,1H3.
What are the key properties of 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione?
5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione has a molecular weight of 356.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione is sourced from PubChem (CID 3728444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).