N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C18H11FIN3O4S — CID 17115383

IUPACN-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11FIN3O4S/c19-13-9-11(20)4-5-14(13)21-18(28)22-17(24)16-7-6-15(27-16)10-2-1-3-12(8-10)23(25)26/h1-9H,(H2,21,22,24,28)
InChIKeyCUXGUXQYTNNCCT-UHFFFAOYSA-N
MW511.27 g/mol
LogP4.73
Rot. Bonds4

About N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 17115383) has the molecular formula C18H11FIN3O4S and a molecular weight of 511.27 g/mol. Its IUPAC name is N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID17115383
Molecular FormulaC18H11FIN3O4S
Molecular Weight511.27 g/mol
Exact Mass510.95
IUPAC NameN-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11FIN3O4S/c19-13-9-11(20)4-5-14(13)21-18(28)22-17(24)16-7-6-15(27-16)10-2-1-3-12(8-10)23(25)26/h1-9H,(H2,21,22,24,28)
InChIKeyCUXGUXQYTNNCCT-UHFFFAOYSA-N
XLogP4.73
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.27
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-fluoro-4-iodophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 2233721
N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3893261
N-(2-fluorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940584
5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4034082
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
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 1423695
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-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 17115383) is N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(I)cc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is CUXGUXQYTNNCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FIN3O4S/c19-13-9-11(20)4-5-14(13)21-18(28)22-17(24)16-7-6-15(27-16)10-2-1-3-12(8-10)23(25)26/h1-9H,(H2,21,22,24,28).
What are the key properties of N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 511.27 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17115383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).