bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone

C23H28N2OS2 — CID 141144593

IUPACbis(3-methyl-3-phenylthiomorpholin-4-yl)methanone
SMILESCC1(c2ccccc2)CSCCN1C(=O)N1CCSCC1(C)c1ccccc1
InChIInChI=1S/C23H28N2OS2/c1-22(19-9-5-3-6-10-19)17-27-15-13-24(22)21(26)25-14-16-28-18-23(25,2)20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyDIISEYWPUXJNQT-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.03
Rot. Bonds2

About bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone

bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone (PubChem CID 141144593) has the molecular formula C23H28N2OS2 and a molecular weight of 412.62 g/mol. Its IUPAC name is bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Namebis(3-methyl-3-phenylthiomorpholin-4-yl)methanone
PubChem CID141144593
Molecular FormulaC23H28N2OS2
Molecular Weight412.62 g/mol
Exact Mass412.16
IUPAC Namebis(3-methyl-3-phenylthiomorpholin-4-yl)methanone
SMILESCC1(c2ccccc2)CSCCN1C(=O)N1CCSCC1(C)c1ccccc1
InChIInChI=1S/C23H28N2OS2/c1-22(19-9-5-3-6-10-19)17-27-15-13-24(22)21(26)25-14-16-28-18-23(25,2)20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyDIISEYWPUXJNQT-UHFFFAOYSA-N
XLogP5.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone?
The IUPAC name of bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone (CID 141144593) is bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone.
What is the SMILES notation for bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone?
The canonical SMILES for bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone is CC1(c2ccccc2)CSCCN1C(=O)N1CCSCC1(C)c1ccccc1.
What is the InChIKey of bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone?
The InChIKey is DIISEYWPUXJNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS2/c1-22(19-9-5-3-6-10-19)17-27-15-13-24(22)21(26)25-14-16-28-18-23(25,2)20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3.
What are the key properties of bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone?
bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone has a molecular weight of 412.62 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-3-phenylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 141144593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).