5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole

C20H17N2O2PS — CID 6902899

IUPAC5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole
SMILESS=P(N/N=C/c1ccc2c(c1)OCO2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17N2O2PS/c26-25(17-7-3-1-4-8-17,18-9-5-2-6-10-18)22-21-14-16-11-12-19-20(13-16)24-15-23-19/h1-14H,15H2,(H,22,26)/b21-14+
InChIKeyHRPDNRYTNQKXDZ-KGENOOAVSA-N
MW380.41 g/mol
LogP3.38
Rot. Bonds5

About 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole

5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole (PubChem CID 6902899) has the molecular formula C20H17N2O2PS and a molecular weight of 380.41 g/mol. Its IUPAC name is 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole
PubChem CID6902899
Molecular FormulaC20H17N2O2PS
Molecular Weight380.41 g/mol
Exact Mass380.07
IUPAC Name5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole
SMILESS=P(N/N=C/c1ccc2c(c1)OCO2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17N2O2PS/c26-25(17-7-3-1-4-8-17,18-9-5-2-6-10-18)22-21-14-16-11-12-19-20(13-16)24-15-23-19/h1-14H,15H2,(H,22,26)/b21-14+
InChIKeyHRPDNRYTNQKXDZ-KGENOOAVSA-N
XLogP3.38
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylmethanimine
CID 10915051
N-(1,3-benzodioxol-5-ylmethylideneamino)naphthalen-2-amine
CID 70582954
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
(1S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 6894206
1-(1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
CID 57207956
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
CID 3442120
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
CID 842303
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
CID 3110495
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410125

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole (CID 6902899) is 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole is S=P(N/N=C/c1ccc2c(c1)OCO2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole?
The InChIKey is HRPDNRYTNQKXDZ-KGENOOAVSA-N. The full InChI is InChI=1S/C20H17N2O2PS/c26-25(17-7-3-1-4-8-17,18-9-5-2-6-10-18)22-21-14-16-11-12-19-20(13-16)24-15-23-19/h1-14H,15H2,(H,22,26)/b21-14+.
What are the key properties of 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole?
5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole has a molecular weight of 380.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(diphenylphosphinothioylhydrazinylidene)methyl]-1,3-benzodioxole is sourced from PubChem (CID 6902899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).