N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide

C12H9N3O4S — CID 2888835

IUPACN-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C12H9N3O4S/c16-11(10-2-1-7-19-10)14-12(20)13-8-3-5-9(6-4-8)15(17)18/h1-7H,(H2,13,14,16,20)
InChIKeyOPKKFEIWGOAVRV-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.31
Rot. Bonds3

About N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide

N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 2888835) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID2888835
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC NameN-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C12H9N3O4S/c16-11(10-2-1-7-19-10)14-12(20)13-8-3-5-9(6-4-8)15(17)18/h1-7H,(H2,13,14,16,20)
InChIKeyOPKKFEIWGOAVRV-UHFFFAOYSA-N
XLogP2.31
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide (CID 2888835) is N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccco1.
What is the InChIKey of N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is OPKKFEIWGOAVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c16-11(10-2-1-7-19-10)14-12(20)13-8-3-5-9(6-4-8)15(17)18/h1-7H,(H2,13,14,16,20).
What are the key properties of N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide?
N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 291.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2888835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).