2-diaminophosphorylsulfanyl-1H-imidazole

C3H7N4OPS — CID 57221712

IUPAC2-diaminophosphorylsulfanyl-1H-imidazole
SMILESNP(N)(=O)Sc1ncc[nH]1
InChIInChI=1S/C3H7N4OPS/c4-9(5,8)10-3-6-1-2-7-3/h1-2H,(H,6,7)(H4,4,5,8)
InChIKeyNDWIRBJZUNLNGB-UHFFFAOYSA-N
MW178.16 g/mol
LogP0.53
Rot. Bonds2

About 2-diaminophosphorylsulfanyl-1H-imidazole

2-diaminophosphorylsulfanyl-1H-imidazole (PubChem CID 57221712) has the molecular formula C3H7N4OPS and a molecular weight of 178.16 g/mol. Its IUPAC name is 2-diaminophosphorylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name2-diaminophosphorylsulfanyl-1H-imidazole
PubChem CID57221712
Molecular FormulaC3H7N4OPS
Molecular Weight178.16 g/mol
Exact Mass178.01
IUPAC Name2-diaminophosphorylsulfanyl-1H-imidazole
SMILESNP(N)(=O)Sc1ncc[nH]1
InChIInChI=1S/C3H7N4OPS/c4-9(5,8)10-3-6-1-2-7-3/h1-2H,(H,6,7)(H4,4,5,8)
InChIKeyNDWIRBJZUNLNGB-UHFFFAOYSA-N
XLogP0.53
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diaminophosphorylsulfanyl-1H-imidazole?
The IUPAC name of 2-diaminophosphorylsulfanyl-1H-imidazole (CID 57221712) is 2-diaminophosphorylsulfanyl-1H-imidazole.
What is the SMILES notation for 2-diaminophosphorylsulfanyl-1H-imidazole?
The canonical SMILES for 2-diaminophosphorylsulfanyl-1H-imidazole is NP(N)(=O)Sc1ncc[nH]1.
What is the InChIKey of 2-diaminophosphorylsulfanyl-1H-imidazole?
The InChIKey is NDWIRBJZUNLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N4OPS/c4-9(5,8)10-3-6-1-2-7-3/h1-2H,(H,6,7)(H4,4,5,8).
What are the key properties of 2-diaminophosphorylsulfanyl-1H-imidazole?
2-diaminophosphorylsulfanyl-1H-imidazole has a molecular weight of 178.16 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diaminophosphorylsulfanyl-1H-imidazole is sourced from PubChem (CID 57221712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).