5-(4-nitrophenyl)furan-2-carbothioamide

C11H8N2O3S — CID 82118862

IUPAC5-(4-nitrophenyl)furan-2-carbothioamide
SMILESNC(=S)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H8N2O3S/c12-11(17)10-6-5-9(16-10)7-1-3-8(4-2-7)13(14)15/h1-6H,(H2,12,17)
InChIKeyBORKTAXOPBKLAO-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.49
Rot. Bonds3

About 5-(4-nitrophenyl)furan-2-carbothioamide

5-(4-nitrophenyl)furan-2-carbothioamide (PubChem CID 82118862) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-(4-nitrophenyl)furan-2-carbothioamide.

Molecular Properties

Compound Name5-(4-nitrophenyl)furan-2-carbothioamide
PubChem CID82118862
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name5-(4-nitrophenyl)furan-2-carbothioamide
SMILESNC(=S)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H8N2O3S/c12-11(17)10-6-5-9(16-10)7-1-3-8(4-2-7)13(14)15/h1-6H,(H2,12,17)
InChIKeyBORKTAXOPBKLAO-UHFFFAOYSA-N
XLogP2.49
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-(3-nitrophenyl)furan-2-carbothioamide
CID 82118861
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
trimethyl-[(E)-1-[5-(4-nitrophenyl)furan-2-yl]prop-1-enyl]silane
CID 177431636
N-hydroxy-5-(4-nitrophenyl)furan-2-carboximidoyl chloride
CID 71391454
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide
CID 94280906
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide
CID 4540636
N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 11495843
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
CID 8001265

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)furan-2-carbothioamide?
The IUPAC name of 5-(4-nitrophenyl)furan-2-carbothioamide (CID 82118862) is 5-(4-nitrophenyl)furan-2-carbothioamide.
What is the SMILES notation for 5-(4-nitrophenyl)furan-2-carbothioamide?
The canonical SMILES for 5-(4-nitrophenyl)furan-2-carbothioamide is NC(=S)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-(4-nitrophenyl)furan-2-carbothioamide?
The InChIKey is BORKTAXOPBKLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c12-11(17)10-6-5-9(16-10)7-1-3-8(4-2-7)13(14)15/h1-6H,(H2,12,17).
What are the key properties of 5-(4-nitrophenyl)furan-2-carbothioamide?
5-(4-nitrophenyl)furan-2-carbothioamide has a molecular weight of 248.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)furan-2-carbothioamide is sourced from PubChem (CID 82118862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).