(4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione

C15H16N2OS — CID 6543454

IUPAC(4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione
SMILESCn1cccc1[C@]1(C)OC(=S)N[C@@H]1c1ccccc1
InChIInChI=1S/C15H16N2OS/c1-15(12-9-6-10-17(12)2)13(16-14(19)18-15)11-7-4-3-5-8-11/h3-10,13H,1-2H3,(H,16,19)/t13-,15+/m1/s1
InChIKeyUZKBROIXZXQJFV-HIFRSBDPSA-N
MW272.37 g/mol
LogP2.89
Rot. Bonds2

About (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione

(4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione (PubChem CID 6543454) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione
PubChem CID6543454
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione
SMILESCn1cccc1[C@]1(C)OC(=S)N[C@@H]1c1ccccc1
InChIInChI=1S/C15H16N2OS/c1-15(12-9-6-10-17(12)2)13(16-14(19)18-15)11-7-4-3-5-8-11/h3-10,13H,1-2H3,(H,16,19)/t13-,15+/m1/s1
InChIKeyUZKBROIXZXQJFV-HIFRSBDPSA-N
XLogP2.89
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.89
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

(4R)-4,5,5-triphenyl-1,3-oxazolidine-2-thione
CID 139721596
4-ethenyl-5-methyl-5-phenyl-1,3-oxazolidine-2-thione
CID 4307998
(1-methylpyrrol-2-yl)-phenyliodanium
CID 101032124
(4R)-3,3-dimethyl-4-phenylazetidin-2-one
CID 7034516
1-methyl-2-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrrole
CID 125458224
4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione
CID 87846843
(5S,6R)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinane-2-thione
CID 11117641
(3R)-1,2,2-trimethyl-3-phenylaziridine
CID 99770138
1-(1-methylpyrrol-2-yl)cyclopropan-1-amine
CID 82593854
4,4-dimethoxy-3,5-diphenylpyrazolidine
CID 90770156
6,6-dimethyl-1-phenyl-2-azaspiro[4.5]decan-3-one
CID 79852616
6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 2850154

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione?
The IUPAC name of (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione (CID 6543454) is (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione.
What is the SMILES notation for (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione?
The canonical SMILES for (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione is Cn1cccc1[C@]1(C)OC(=S)N[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione?
The InChIKey is UZKBROIXZXQJFV-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-15(12-9-6-10-17(12)2)13(16-14(19)18-15)11-7-4-3-5-8-11/h3-10,13H,1-2H3,(H,16,19)/t13-,15+/m1/s1.
What are the key properties of (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione?
(4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione has a molecular weight of 272.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-methyl-5-(1-methylpyrrol-2-yl)-4-phenyl-1,3-oxazolidine-2-thione is sourced from PubChem (CID 6543454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).