2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate

C11H14F4N7O3PS — CID 10836427

IUPAC2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCN(N)P(=S)(OCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N
InChIInChI=1S/C11H14F4N7O3PS/c1-21(17)26(27,22(2)18)25-4-3-24-11(23)5-6(12)8(14)10(19-20-16)9(15)7(5)13/h3-4,17-18H2,1-2H3
InChIKeyRFUSQQDKZBKONX-UHFFFAOYSA-N
MW431.31 g/mol
LogP2.19
Rot. Bonds8

About 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate

2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 10836427) has the molecular formula C11H14F4N7O3PS and a molecular weight of 431.31 g/mol. Its IUPAC name is 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID10836427
Molecular FormulaC11H14F4N7O3PS
Molecular Weight431.31 g/mol
Exact Mass431.06
IUPAC Name2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCN(N)P(=S)(OCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N
InChIInChI=1S/C11H14F4N7O3PS/c1-21(17)26(27,22(2)18)25-4-3-24-11(23)5-6(12)8(14)10(19-20-16)9(15)7(5)13/h3-4,17-18H2,1-2H3
InChIKeyRFUSQQDKZBKONX-UHFFFAOYSA-N
XLogP2.19
TPSA142.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 10836427) is 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate is CN(N)P(=S)(OCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N.
What is the InChIKey of 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is RFUSQQDKZBKONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N7O3PS/c1-21(17)26(27,22(2)18)25-4-3-24-11(23)5-6(12)8(14)10(19-20-16)9(15)7(5)13/h3-4,17-18H2,1-2H3.
What are the key properties of 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 431.31 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 10836427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).