1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid

C5H15N2O3PS — CID 174388089

IUPAC1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid
SMILESCCN(NC)C(C)SP(=O)(O)O
InChIInChI=1S/C5H15N2O3PS/c1-4-7(6-3)5(2)12-11(8,9)10/h5-6H,4H2,1-3H3,(H2,8,9,10)
InChIKeyMCYXQLIHTNUMOA-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.61
Rot. Bonds5

About 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid

1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid (PubChem CID 174388089) has the molecular formula C5H15N2O3PS and a molecular weight of 214.23 g/mol. Its IUPAC name is 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid.

Molecular Properties

Compound Name1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid
PubChem CID174388089
Molecular FormulaC5H15N2O3PS
Molecular Weight214.23 g/mol
Exact Mass214.05
IUPAC Name1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid
SMILESCCN(NC)C(C)SP(=O)(O)O
InChIInChI=1S/C5H15N2O3PS/c1-4-7(6-3)5(2)12-11(8,9)10/h5-6H,4H2,1-3H3,(H2,8,9,10)
InChIKeyMCYXQLIHTNUMOA-UHFFFAOYSA-N
XLogP0.61
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-ethyl-3-methyl-1-(2-methylpropyl)urea
CID 59108349
2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid
CID 87746607
1-ethyl-1-propan-2-yl-2-propylhydrazine
CID 54518822
1-(ethylamino)ethylphosphonic acid
CID 140998645
bis(propan-2-ylsulfanyl)phosphinic acid
CID 12518112
difluoromethylsulfanylphosphonic acid
CID 91266269
butane;[2-(diethylamino)-2-oxoethyl]phosphonic acid
CID 88738432
disodium;[2-(diethylamino)-2-oxoethyl]phosphonic acid;hydride
CID 173171688
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
[2,4-dimethyl-3-(methylamino)pentan-3-yl]phosphonic acid
CID 19773797
bis(2-methylbutyl)phosphinic acid;propane
CID 160577161
[ethyl(2-methylbutanoyl)amino]phosphonic acid
CID 87900288

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid?
The IUPAC name of 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid (CID 174388089) is 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid.
What is the SMILES notation for 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid?
The canonical SMILES for 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid is CCN(NC)C(C)SP(=O)(O)O.
What is the InChIKey of 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid?
The InChIKey is MCYXQLIHTNUMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15N2O3PS/c1-4-7(6-3)5(2)12-11(8,9)10/h5-6H,4H2,1-3H3,(H2,8,9,10).
What are the key properties of 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid?
1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid has a molecular weight of 214.23 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid is sourced from PubChem (CID 174388089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).