N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide

C15H14N4O4S — CID 3095028

IUPACN-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O4S/c1-2-23-11-5-6-12(13(8-11)19(21)22)17-15(24)18-14(20)10-4-3-7-16-9-10/h3-9H,2H2,1H3,(H2,17,18,20,24)
InChIKeyAQTIQNPHRVACPN-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.52
Rot. Bonds5

About N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide

N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 3095028) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID3095028
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC NameN-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O4S/c1-2-23-11-5-6-12(13(8-11)19(21)22)17-15(24)18-14(20)10-4-3-7-16-9-10/h3-9H,2H2,1H3,(H2,17,18,20,24)
InChIKeyAQTIQNPHRVACPN-UHFFFAOYSA-N
XLogP2.52
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide (CID 3095028) is N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide is CCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is AQTIQNPHRVACPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-2-23-11-5-6-12(13(8-11)19(21)22)17-15(24)18-14(20)10-4-3-7-16-9-10/h3-9H,2H2,1H3,(H2,17,18,20,24).
What are the key properties of N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide?
N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 346.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 3095028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).