N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine

C28H29NP2S3 — CID 102443880

IUPACN,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine
SMILESCSCCCN(P(=S)(c1ccccc1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NP2S3/c1-34-24-14-23-29(30(32,25-15-6-2-7-16-25)26-17-8-3-9-18-26)31(33,27-19-10-4-11-20-27)28-21-12-5-13-22-28/h2-13,15-22H,14,23-24H2,1H3
InChIKeyUXQRGBBAHQLAJI-UHFFFAOYSA-N
MW537.70 g/mol
LogP6.13
Rot. Bonds10

About N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine

N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine (PubChem CID 102443880) has the molecular formula C28H29NP2S3 and a molecular weight of 537.70 g/mol. Its IUPAC name is N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine
PubChem CID102443880
Molecular FormulaC28H29NP2S3
Molecular Weight537.70 g/mol
Exact Mass537.09
IUPAC NameN,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine
SMILESCSCCCN(P(=S)(c1ccccc1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NP2S3/c1-34-24-14-23-29(30(32,25-15-6-2-7-16-25)26-17-8-3-9-18-26)31(33,27-19-10-4-11-20-27)28-21-12-5-13-22-28/h2-13,15-22H,14,23-24H2,1H3
InChIKeyUXQRGBBAHQLAJI-UHFFFAOYSA-N
XLogP6.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine (CID 102443880) is N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine is CSCCCN(P(=S)(c1ccccc1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine?
The InChIKey is UXQRGBBAHQLAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NP2S3/c1-34-24-14-23-29(30(32,25-15-6-2-7-16-25)26-17-8-3-9-18-26)31(33,27-19-10-4-11-20-27)28-21-12-5-13-22-28/h2-13,15-22H,14,23-24H2,1H3.
What are the key properties of N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine?
N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine has a molecular weight of 537.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(diphenylphosphinothioyl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 102443880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).