azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate

C22H29N4O2PS — CID 90732147

IUPACazidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate
SMILESCCCNC(=O)CCCC(=O)SCP(c1ccccc1)c1ccccc1.CN=[N+]=[N-]
InChIInChI=1S/C21H26NO2PS.CH3N3/c1-2-16-22-20(23)14-9-15-21(24)26-17-25(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-3-4-2/h3-8,10-13H,2,9,14-17H2,1H3,(H,22,23);1H3
InChIKeyBCIPSUBUTFECGO-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.96
Rot. Bonds10

About azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate

azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate (PubChem CID 90732147) has the molecular formula C22H29N4O2PS and a molecular weight of 444.54 g/mol. Its IUPAC name is azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate.

Molecular Properties

Compound Nameazidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate
PubChem CID90732147
Molecular FormulaC22H29N4O2PS
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Nameazidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate
SMILESCCCNC(=O)CCCC(=O)SCP(c1ccccc1)c1ccccc1.CN=[N+]=[N-]
InChIInChI=1S/C21H26NO2PS.CH3N3/c1-2-16-22-20(23)14-9-15-21(24)26-17-25(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-3-4-2/h3-8,10-13H,2,9,14-17H2,1H3,(H,22,23);1H3
InChIKeyBCIPSUBUTFECGO-UHFFFAOYSA-N
XLogP4.96
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate?
The IUPAC name of azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate (CID 90732147) is azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate.
What is the SMILES notation for azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate?
The canonical SMILES for azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate is CCCNC(=O)CCCC(=O)SCP(c1ccccc1)c1ccccc1.CN=[N+]=[N-].
What is the InChIKey of azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate?
The InChIKey is BCIPSUBUTFECGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO2PS.CH3N3/c1-2-16-22-20(23)14-9-15-21(24)26-17-25(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-3-4-2/h3-8,10-13H,2,9,14-17H2,1H3,(H,22,23);1H3.
What are the key properties of azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate?
azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate has a molecular weight of 444.54 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate is sourced from PubChem (CID 90732147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).