5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline

C16H27N2O3PS — CID 70628951

IUPAC5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline
SMILESCOP(=S)(Nc1cc(C(C)(C)C)ccc1N1CCOCC1)OC
InChIInChI=1S/C16H27N2O3PS/c1-16(2,3)13-6-7-15(18-8-10-21-11-9-18)14(12-13)17-22(23,19-4)20-5/h6-7,12H,8-11H2,1-5H3,(H,17,23)
InChIKeyWXJKOQDMXCZYDC-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.75
Rot. Bonds5

About 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline

5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline (PubChem CID 70628951) has the molecular formula C16H27N2O3PS and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline.

Molecular Properties

Compound Name5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline
PubChem CID70628951
Molecular FormulaC16H27N2O3PS
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Name5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline
SMILESCOP(=S)(Nc1cc(C(C)(C)C)ccc1N1CCOCC1)OC
InChIInChI=1S/C16H27N2O3PS/c1-16(2,3)13-6-7-15(18-8-10-21-11-9-18)14(12-13)17-22(23,19-4)20-5/h6-7,12H,8-11H2,1-5H3,(H,17,23)
InChIKeyWXJKOQDMXCZYDC-UHFFFAOYSA-N
XLogP3.75
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline?
The IUPAC name of 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline (CID 70628951) is 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline.
What is the SMILES notation for 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline?
The canonical SMILES for 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline is COP(=S)(Nc1cc(C(C)(C)C)ccc1N1CCOCC1)OC.
What is the InChIKey of 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline?
The InChIKey is WXJKOQDMXCZYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N2O3PS/c1-16(2,3)13-6-7-15(18-8-10-21-11-9-18)14(12-13)17-22(23,19-4)20-5/h6-7,12H,8-11H2,1-5H3,(H,17,23).
What are the key properties of 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline?
5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline has a molecular weight of 358.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-dimethoxyphosphinothioyl-2-morpholin-4-ylaniline is sourced from PubChem (CID 70628951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).