N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid

C6H16N3O2PS — CID 146259577

IUPACN,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid
SMILESCN(C)P(=O)(O)N1CCN(S)CC1
InChIInChI=1S/C6H16N3O2PS/c1-7(2)12(10,11)8-3-5-9(13)6-4-8/h13H,3-6H2,1-2H3,(H,10,11)
InChIKeyYACPTKXZAPLYHF-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.11
Rot. Bonds2

About N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid

N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid (PubChem CID 146259577) has the molecular formula C6H16N3O2PS and a molecular weight of 225.25 g/mol. Its IUPAC name is N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid.

Molecular Properties

Compound NameN,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid
PubChem CID146259577
Molecular FormulaC6H16N3O2PS
Molecular Weight225.25 g/mol
Exact Mass225.07
IUPAC NameN,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid
SMILESCN(C)P(=O)(O)N1CCN(S)CC1
InChIInChI=1S/C6H16N3O2PS/c1-7(2)12(10,11)8-3-5-9(13)6-4-8/h13H,3-6H2,1-2H3,(H,10,11)
InChIKeyYACPTKXZAPLYHF-UHFFFAOYSA-N
XLogP0.11
TPSA47.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid?
The IUPAC name of N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid (CID 146259577) is N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid.
What is the SMILES notation for N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid?
The canonical SMILES for N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid is CN(C)P(=O)(O)N1CCN(S)CC1.
What is the InChIKey of N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid?
The InChIKey is YACPTKXZAPLYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N3O2PS/c1-7(2)12(10,11)8-3-5-9(13)6-4-8/h13H,3-6H2,1-2H3,(H,10,11).
What are the key properties of N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid?
N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid has a molecular weight of 225.25 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-(4-sulfanylpiperazin-1-yl)phosphonamidic acid is sourced from PubChem (CID 146259577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).