(2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide

C17H18N2OS — CID 1400821

IUPAC(2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCO[C@H]1c1ccccc1
InChIInChI=1S/C17H18N2OS/c1-13-7-5-6-10-15(13)18-17(21)19-11-12-20-16(19)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3,(H,18,21)/t16-/m0/s1
InChIKeyKBEZJEOLHXEFRW-INIZCTEOSA-N
MW298.41 g/mol
LogP3.72
Rot. Bonds2

About (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide

(2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide (PubChem CID 1400821) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide
PubChem CID1400821
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCO[C@H]1c1ccccc1
InChIInChI=1S/C17H18N2OS/c1-13-7-5-6-10-15(13)18-17(21)19-11-12-20-16(19)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3,(H,18,21)/t16-/m0/s1
InChIKeyKBEZJEOLHXEFRW-INIZCTEOSA-N
XLogP3.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide (CID 1400821) is (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide is Cc1ccccc1NC(=S)N1CCO[C@H]1c1ccccc1.
What is the InChIKey of (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide?
The InChIKey is KBEZJEOLHXEFRW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-7-5-6-10-15(13)18-17(21)19-11-12-20-16(19)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3,(H,18,21)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide?
(2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide has a molecular weight of 298.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methylphenyl)-2-phenyl-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 1400821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).