N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide

C13H10N4O4S — CID 3152092

IUPACN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1
InChIInChI=1S/C13H10N4O4S/c18-11-4-3-9(17(20)21)6-10(11)15-13(22)16-12(19)8-2-1-5-14-7-8/h1-7,18H,(H2,15,16,19,22)
InChIKeyFIRQLXFISVKPQI-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.82
Rot. Bonds3

About N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 3152092) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID3152092
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1
InChIInChI=1S/C13H10N4O4S/c18-11-4-3-9(17(20)21)6-10(11)15-13(22)16-12(19)8-2-1-5-14-7-8/h1-7,18H,(H2,15,16,19,22)
InChIKeyFIRQLXFISVKPQI-UHFFFAOYSA-N
XLogP1.82
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide (CID 3152092) is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is FIRQLXFISVKPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c18-11-4-3-9(17(20)21)6-10(11)15-13(22)16-12(19)8-2-1-5-14-7-8/h1-7,18H,(H2,15,16,19,22).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide?
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 318.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 3152092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).