ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate

C16H25N2O5PS — CID 88711045

IUPACethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate
SMILESCCCSP(=O)(OCC)Oc1ccc(C(C)=NNC(=O)OCC)cc1
InChIInChI=1S/C16H25N2O5PS/c1-5-12-25-24(20,22-7-3)23-15-10-8-14(9-11-15)13(4)17-18-16(19)21-6-2/h8-11H,5-7,12H2,1-4H3,(H,18,19)
InChIKeyQNEXKJJVKPXTGD-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.82
Rot. Bonds10

About ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate

ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate (PubChem CID 88711045) has the molecular formula C16H25N2O5PS and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate
PubChem CID88711045
Molecular FormulaC16H25N2O5PS
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Nameethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate
SMILESCCCSP(=O)(OCC)Oc1ccc(C(C)=NNC(=O)OCC)cc1
InChIInChI=1S/C16H25N2O5PS/c1-5-12-25-24(20,22-7-3)23-15-10-8-14(9-11-15)13(4)17-18-16(19)21-6-2/h8-11H,5-7,12H2,1-4H3,(H,18,19)
InChIKeyQNEXKJJVKPXTGD-UHFFFAOYSA-N
XLogP4.82
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]-N-methoxyethanimine
CID 88711008
ethyl N-[1-(4-hydroxyphenyl)ethylideneamino]carbamate
CID 2739255
ethyl N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]carbamate
CID 9075932
ethyl N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]carbamate
CID 6015437
[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone
CID 54471577
1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 12941004
ethyl N-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]carbamate
CID 9075807
methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate
CID 57018896
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-4-ethoxybenzamide
CID 6375501
ethyl N-(1-pyridin-3-ylethylideneamino)carbamate
CID 4153346
ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate
CID 27876680
ethyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 87901864

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate?
The IUPAC name of ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate (CID 88711045) is ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate.
What is the SMILES notation for ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate?
The canonical SMILES for ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate is CCCSP(=O)(OCC)Oc1ccc(C(C)=NNC(=O)OCC)cc1.
What is the InChIKey of ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate?
The InChIKey is QNEXKJJVKPXTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O5PS/c1-5-12-25-24(20,22-7-3)23-15-10-8-14(9-11-15)13(4)17-18-16(19)21-6-2/h8-11H,5-7,12H2,1-4H3,(H,18,19).
What are the key properties of ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate?
ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate has a molecular weight of 388.43 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate is sourced from PubChem (CID 88711045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).