(2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine

C26H22NPS2 — CID 134947335

IUPAC(2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine
SMILESC[C@@](C#Cc1ccsc1)(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22NPS2/c1-26(23-11-5-2-6-12-23,19-17-22-18-20-30-21-22)27-28(29,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,18,20-21H,1H3,(H,27,29)/t26-/m0/s1
InChIKeyKMQJEMAAXJVRHV-SANMLTNESA-N
MW443.58 g/mol
LogP5.65
Rot. Bonds5

About (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine

(2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine (PubChem CID 134947335) has the molecular formula C26H22NPS2 and a molecular weight of 443.58 g/mol. Its IUPAC name is (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine.

Molecular Properties

Compound Name(2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine
PubChem CID134947335
Molecular FormulaC26H22NPS2
Molecular Weight443.58 g/mol
Exact Mass443.09
IUPAC Name(2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine
SMILESC[C@@](C#Cc1ccsc1)(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22NPS2/c1-26(23-11-5-2-6-12-23,19-17-22-18-20-30-21-22)27-28(29,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,18,20-21H,1H3,(H,27,29)/t26-/m0/s1
InChIKeyKMQJEMAAXJVRHV-SANMLTNESA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine?
The IUPAC name of (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine (CID 134947335) is (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine.
What is the SMILES notation for (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine?
The canonical SMILES for (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine is C[C@@](C#Cc1ccsc1)(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine?
The InChIKey is KMQJEMAAXJVRHV-SANMLTNESA-N. The full InChI is InChI=1S/C26H22NPS2/c1-26(23-11-5-2-6-12-23,19-17-22-18-20-30-21-22)27-28(29,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,18,20-21H,1H3,(H,27,29)/t26-/m0/s1.
What are the key properties of (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine?
(2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine has a molecular weight of 443.58 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-diphenylphosphinothioyl-2-phenyl-4-thiophen-3-ylbut-3-yn-2-amine is sourced from PubChem (CID 134947335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).