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

C12H9N3O5S — CID 4631697

IUPACN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccco1
InChIInChI=1S/C12H9N3O5S/c16-9-4-3-7(15(18)19)6-8(9)13-12(21)14-11(17)10-2-1-5-20-10/h1-6,16H,(H2,13,14,17,21)
InChIKeyVARZYGWVZYQHIA-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.02
Rot. Bonds3

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

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 4631697) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID4631697
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccco1
InChIInChI=1S/C12H9N3O5S/c16-9-4-3-7(15(18)19)6-8(9)13-12(21)14-11(17)10-2-1-5-20-10/h1-6,16H,(H2,13,14,17,21)
InChIKeyVARZYGWVZYQHIA-UHFFFAOYSA-N
XLogP2.02
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.02
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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Related Compounds

N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1344884
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17104146
methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
CID 17175537
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956850
N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 2235526
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4042858
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
N-[(2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 1125144
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508499
N-[(2-carbamoylphenyl)carbamothioyl]furan-2-carboxamide
CID 801553

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide (CID 4631697) is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccco1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is VARZYGWVZYQHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c16-9-4-3-7(15(18)19)6-8(9)13-12(21)14-11(17)10-2-1-5-20-10/h1-6,16H,(H2,13,14,17,21).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 307.29 g/mol, XLogP of 2.02, 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]furan-2-carboxamide is sourced from PubChem (CID 4631697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).