N-diaminophosphoryl-5-nitrothiophene-2-carboxamide

C5H7N4O4PS — CID 18938037

IUPACN-diaminophosphoryl-5-nitrothiophene-2-carboxamide
SMILESNP(N)(=O)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C5H7N4O4PS/c6-14(7,13)8-5(10)3-1-2-4(15-3)9(11)12/h1-2H,(H5,6,7,8,10,13)
InChIKeyBCKCWZOGVUTVOV-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.41
Rot. Bonds3

About N-diaminophosphoryl-5-nitrothiophene-2-carboxamide

N-diaminophosphoryl-5-nitrothiophene-2-carboxamide (PubChem CID 18938037) has the molecular formula C5H7N4O4PS and a molecular weight of 250.18 g/mol. Its IUPAC name is N-diaminophosphoryl-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-diaminophosphoryl-5-nitrothiophene-2-carboxamide
PubChem CID18938037
Molecular FormulaC5H7N4O4PS
Molecular Weight250.18 g/mol
Exact Mass249.99
IUPAC NameN-diaminophosphoryl-5-nitrothiophene-2-carboxamide
SMILESNP(N)(=O)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C5H7N4O4PS/c6-14(7,13)8-5(10)3-1-2-4(15-3)9(11)12/h1-2H,(H5,6,7,8,10,13)
InChIKeyBCKCWZOGVUTVOV-UHFFFAOYSA-N
XLogP0.41
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-Acetyl-5-nitrothiophene
CID 38293
N',N'-dimethyl-5-nitrothiophene-2-carbohydrazide
CID 2726411
5-Nitrothiophene-2-carboxamide
CID 314710
5-Nitrothiophene-2-carbohydrazide
CID 5748629
2-Propionyl-5-nitrothiophene
CID 12813870
3-Fluoro-5-nitrothiophene-2-carboxamide
CID 118978131
5-Nitrothiophene-2-carbonyl fluoride
CID 156497912
(5-Nitrothiophen-2-yl)(oxo)acetyl fluoride
CID 45080962
5-nitro-N-(2,2,2-trifluoroethoxy)thiophene-2-carboxamide
CID 81340300
5-Amino-4-nitrothiophene-2-carboxamide
CID 20363451
N-methyl-5-nitrothiophene-2-carboxamide
CID 49874917
(E)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 55267138

Frequently Asked Questions

What is the IUPAC name of N-diaminophosphoryl-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-diaminophosphoryl-5-nitrothiophene-2-carboxamide (CID 18938037) is N-diaminophosphoryl-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-diaminophosphoryl-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-diaminophosphoryl-5-nitrothiophene-2-carboxamide is NP(N)(=O)NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-diaminophosphoryl-5-nitrothiophene-2-carboxamide?
The InChIKey is BCKCWZOGVUTVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N4O4PS/c6-14(7,13)8-5(10)3-1-2-4(15-3)9(11)12/h1-2H,(H5,6,7,8,10,13).
What are the key properties of N-diaminophosphoryl-5-nitrothiophene-2-carboxamide?
N-diaminophosphoryl-5-nitrothiophene-2-carboxamide has a molecular weight of 250.18 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-diaminophosphoryl-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 18938037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).