5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide

C19H12F3N3O4S — CID 4034082

IUPAC5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H12F3N3O4S/c20-19(21,22)13-6-1-2-7-14(13)23-18(30)24-17(26)16-9-8-15(29-16)11-4-3-5-12(10-11)25(27)28/h1-10H,(H2,23,24,26,30)
InChIKeyBVOOKZTXDINTIR-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.00
Rot. Bonds4

About 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide

5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 4034082) has the molecular formula C19H12F3N3O4S and a molecular weight of 435.38 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID4034082
Molecular FormulaC19H12F3N3O4S
Molecular Weight435.38 g/mol
Exact Mass435.05
IUPAC Name5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H12F3N3O4S/c20-19(21,22)13-6-1-2-7-14(13)23-18(30)24-17(26)16-9-8-15(29-16)11-4-3-5-12(10-11)25(27)28/h1-10H,(H2,23,24,26,30)
InChIKeyBVOOKZTXDINTIR-UHFFFAOYSA-N
XLogP5.00
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.00
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'}

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Related Compounds

N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3893261
N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17115383
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 1423695
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5038151
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
N-(2-fluorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940584
N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
N-(2-iodophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1289805
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 4034082) is 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is BVOOKZTXDINTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O4S/c20-19(21,22)13-6-1-2-7-14(13)23-18(30)24-17(26)16-9-8-15(29-16)11-4-3-5-12(10-11)25(27)28/h1-10H,(H2,23,24,26,30).
What are the key properties of 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 435.38 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4034082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).