N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide

C26H22N2O4P2S4 — CID 141224594

IUPACN,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide
SMILESS=C(NP(=S)(Oc1ccccc1)Oc1ccccc1)C(=S)NP(=S)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H22N2O4P2S4/c35-25(27-33(37,29-21-13-5-1-6-14-21)30-22-15-7-2-8-16-22)26(36)28-34(38,31-23-17-9-3-10-18-23)32-24-19-11-4-12-20-24/h1-20H,(H,27,35,37)(H,28,36,38)
InChIKeyAJSIRLDSMWAZAT-UHFFFAOYSA-N
MW616.69 g/mol
LogP7.59
Rot. Bonds10

About N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide

N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide (PubChem CID 141224594) has the molecular formula C26H22N2O4P2S4 and a molecular weight of 616.69 g/mol. Its IUPAC name is N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide.

Molecular Properties

Compound NameN,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide
PubChem CID141224594
Molecular FormulaC26H22N2O4P2S4
Molecular Weight616.69 g/mol
Exact Mass615.99
IUPAC NameN,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide
SMILESS=C(NP(=S)(Oc1ccccc1)Oc1ccccc1)C(=S)NP(=S)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H22N2O4P2S4/c35-25(27-33(37,29-21-13-5-1-6-14-21)30-22-15-7-2-8-16-22)26(36)28-34(38,31-23-17-9-3-10-18-23)32-24-19-11-4-12-20-24/h1-20H,(H,27,35,37)(H,28,36,38)
InChIKeyAJSIRLDSMWAZAT-UHFFFAOYSA-N
XLogP7.59
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diphenoxyphosphinothioylcyanamide
CID 134907897
dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;ethene
CID 88776379
zinc oxido-diphenoxy-sulfanylidene-lambda5-phosphane
CID 18762383
diphenoxy-sulfanylidene-sulfido-λ5-phosphane
CID 3553797
1-diphenoxyphosphoryl-3-propan-2-ylthiourea
CID 139197223
phenoxy-diphenyl-sulfanylidene-lambda5-phosphane
CID 13410918
dihydroxy-[hydroxy(phenoxy)phosphinothioyl]oxy-sulfanylidene-λ5-phosphane
CID 87475598
4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid
CID 100929558
phenoxy-phenyl-silyl-sulfanylidene-λ5-phosphane
CID 174962173
O-phenyl iodomethanethioate
CID 145496288
hydroxy-imino-diphenoxy-λ5-phosphane
CID 57044355
chloro-(chloromethyl)-phenoxy-sulfanylidene-lambda5-phosphane
CID 14812628

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide?
The IUPAC name of N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide (CID 141224594) is N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide.
What is the SMILES notation for N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide?
The canonical SMILES for N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide is S=C(NP(=S)(Oc1ccccc1)Oc1ccccc1)C(=S)NP(=S)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide?
The InChIKey is AJSIRLDSMWAZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4P2S4/c35-25(27-33(37,29-21-13-5-1-6-14-21)30-22-15-7-2-8-16-22)26(36)28-34(38,31-23-17-9-3-10-18-23)32-24-19-11-4-12-20-24/h1-20H,(H,27,35,37)(H,28,36,38).
What are the key properties of N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide?
N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide has a molecular weight of 616.69 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide is sourced from PubChem (CID 141224594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).