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

C13H18F4N7O3PS — CID 11730210

IUPAC4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCN(N)P(=S)(OCCCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N
InChIInChI=1S/C13H18F4N7O3PS/c1-23(19)28(29,24(2)20)27-6-4-3-5-26-13(25)7-8(14)10(16)12(21-22-18)11(17)9(7)15/h3-6,19-20H2,1-2H3
InChIKeyIITWBVXIEKFAPN-UHFFFAOYSA-N
MW459.37 g/mol
LogP2.97
Rot. Bonds10

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

4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 11730210) has the molecular formula C13H18F4N7O3PS and a molecular weight of 459.37 g/mol. Its IUPAC name is 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID11730210
Molecular FormulaC13H18F4N7O3PS
Molecular Weight459.37 g/mol
Exact Mass459.09
IUPAC Name4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCN(N)P(=S)(OCCCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N
InChIInChI=1S/C13H18F4N7O3PS/c1-23(19)28(29,24(2)20)27-6-4-3-5-26-13(25)7-8(14)10(16)12(21-22-18)11(17)9(7)15/h3-6,19-20H2,1-2H3
InChIKeyIITWBVXIEKFAPN-UHFFFAOYSA-N
XLogP2.97
TPSA142.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.97
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'}

Analyze 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 11730210) is 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate is CN(N)P(=S)(OCCCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)N(C)N.
What is the InChIKey of 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is IITWBVXIEKFAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N7O3PS/c1-23(19)28(29,24(2)20)27-6-4-3-5-26-13(25)7-8(14)10(16)12(21-22-18)11(17)9(7)15/h3-6,19-20H2,1-2H3.
What are the key properties of 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 459.37 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 11730210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).