N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine

C18H26N3OPS2 — CID 57188233

IUPACN-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine
SMILESCSc1ccc(CCN(CCc2ccc(SC)cc2)P(N)(N)=O)cc1
InChIInChI=1S/C18H26N3OPS2/c1-24-17-7-3-15(4-8-17)11-13-21(23(19,20)22)14-12-16-5-9-18(25-2)10-6-16/h3-10H,11-14H2,1-2H3,(H4,19,20,22)
InChIKeyFOGDWIHFTIBNKC-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.24
Rot. Bonds9

About N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine

N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine (PubChem CID 57188233) has the molecular formula C18H26N3OPS2 and a molecular weight of 395.53 g/mol. Its IUPAC name is N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine.

Molecular Properties

Compound NameN-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine
PubChem CID57188233
Molecular FormulaC18H26N3OPS2
Molecular Weight395.53 g/mol
Exact Mass395.13
IUPAC NameN-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine
SMILESCSc1ccc(CCN(CCc2ccc(SC)cc2)P(N)(N)=O)cc1
InChIInChI=1S/C18H26N3OPS2/c1-24-17-7-3-15(4-8-17)11-13-21(23(19,20)22)14-12-16-5-9-18(25-2)10-6-16/h3-10H,11-14H2,1-2H3,(H4,19,20,22)
InChIKeyFOGDWIHFTIBNKC-UHFFFAOYSA-N
XLogP4.24
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine?
The IUPAC name of N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine (CID 57188233) is N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine.
What is the SMILES notation for N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine?
The canonical SMILES for N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine is CSc1ccc(CCN(CCc2ccc(SC)cc2)P(N)(N)=O)cc1.
What is the InChIKey of N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine?
The InChIKey is FOGDWIHFTIBNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N3OPS2/c1-24-17-7-3-15(4-8-17)11-13-21(23(19,20)22)14-12-16-5-9-18(25-2)10-6-16/h3-10H,11-14H2,1-2H3,(H4,19,20,22).
What are the key properties of N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine?
N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine has a molecular weight of 395.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diaminophosphoryl-2-(4-methylsulfanylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]ethanamine is sourced from PubChem (CID 57188233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).