N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline

C23H18NPS — CID 13230508

IUPACN-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline
SMILESCN(C#CC#CP(=S)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18NPS/c1-24(21-13-5-2-6-14-21)19-11-12-20-25(26,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,1H3
InChIKeyWFTZFTITZPDWIF-UHFFFAOYSA-N
MW371.45 g/mol
LogP4.18
Rot. Bonds3

About N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline

N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline (PubChem CID 13230508) has the molecular formula C23H18NPS and a molecular weight of 371.45 g/mol. Its IUPAC name is N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline.

Molecular Properties

Compound NameN-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline
PubChem CID13230508
Molecular FormulaC23H18NPS
Molecular Weight371.45 g/mol
Exact Mass371.09
IUPAC NameN-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline
SMILESCN(C#CC#CP(=S)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18NPS/c1-24(21-13-5-2-6-14-21)19-11-12-20-25(26,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,1H3
InChIKeyWFTZFTITZPDWIF-UHFFFAOYSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline?
The IUPAC name of N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline (CID 13230508) is N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline.
What is the SMILES notation for N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline?
The canonical SMILES for N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline is CN(C#CC#CP(=S)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline?
The InChIKey is WFTZFTITZPDWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NPS/c1-24(21-13-5-2-6-14-21)19-11-12-20-25(26,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,1H3.
What are the key properties of N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline?
N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline has a molecular weight of 371.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-diphenylphosphinothioylbuta-1,3-diynyl)-N-methylaniline is sourced from PubChem (CID 13230508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).