N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine

C13H26N2O6P2S — CID 11101426

IUPACN-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ncc(C)s1)P(=O)(OCC)OCC
InChIInChI=1S/C13H26N2O6P2S/c1-6-18-22(16,19-7-2)13(15-12-14-10-11(5)24-12)23(17,20-8-3)21-9-4/h10,13H,6-9H2,1-5H3,(H,14,15)
InChIKeyLXARFFZLUOMFML-UHFFFAOYSA-N
MW400.37 g/mol
LogP4.68
Rot. Bonds12

About N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine

N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine (PubChem CID 11101426) has the molecular formula C13H26N2O6P2S and a molecular weight of 400.37 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine
PubChem CID11101426
Molecular FormulaC13H26N2O6P2S
Molecular Weight400.37 g/mol
Exact Mass400.10
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ncc(C)s1)P(=O)(OCC)OCC
InChIInChI=1S/C13H26N2O6P2S/c1-6-18-22(16,19-7-2)13(15-12-14-10-11(5)24-12)23(17,20-8-3)21-9-4/h10,13H,6-9H2,1-5H3,(H,14,15)
InChIKeyLXARFFZLUOMFML-UHFFFAOYSA-N
XLogP4.68
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine (CID 11101426) is N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine is CCOP(=O)(OCC)C(Nc1ncc(C)s1)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine?
The InChIKey is LXARFFZLUOMFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O6P2S/c1-6-18-22(16,19-7-2)13(15-12-14-10-11(5)24-12)23(17,20-8-3)21-9-4/h10,13H,6-9H2,1-5H3,(H,14,15).
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine?
N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine has a molecular weight of 400.37 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 11101426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).