methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate

C14H21N2O5PS — CID 57018896

IUPACmethyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate
SMILESCCCSP(=O)(OCC)Oc1ccccc1C=NNC(=O)OC
InChIInChI=1S/C14H21N2O5PS/c1-4-10-23-22(18,20-5-2)21-13-9-7-6-8-12(13)11-15-16-14(17)19-3/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyRJGRHZJJICHXRK-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.04
Rot. Bonds9

About methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate

methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate (PubChem CID 57018896) has the molecular formula C14H21N2O5PS and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate
PubChem CID57018896
Molecular FormulaC14H21N2O5PS
Molecular Weight360.37 g/mol
Exact Mass360.09
IUPAC Namemethyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate
SMILESCCCSP(=O)(OCC)Oc1ccccc1C=NNC(=O)OC
InChIInChI=1S/C14H21N2O5PS/c1-4-10-23-22(18,20-5-2)21-13-9-7-6-8-12(13)11-15-16-14(17)19-3/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyRJGRHZJJICHXRK-UHFFFAOYSA-N
XLogP4.04
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.04
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

methyl N-[(Z)-(2-ethoxyphenyl)methylideneamino]carbamate
CID 5417453
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165
[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] acetate
CID 25251494
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
methyl N-[(E)-[2-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 25251887
N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 149433216
1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
CID 5332460
N-[(2-ethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 690991
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-[(Z)-(2-ethoxyphenyl)methylideneamino]pentanamide
CID 5381098

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate (CID 57018896) is methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate is CCCSP(=O)(OCC)Oc1ccccc1C=NNC(=O)OC.
What is the InChIKey of methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate?
The InChIKey is RJGRHZJJICHXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O5PS/c1-4-10-23-22(18,20-5-2)21-13-9-7-6-8-12(13)11-15-16-14(17)19-3/h6-9,11H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate?
methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate has a molecular weight of 360.37 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 57018896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).