N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C19H11F3IN3O4S — CID 3893261

IUPACN-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H11F3IN3O4S/c20-19(21,22)13-9-11(23)4-5-14(13)24-18(31)25-17(27)16-7-6-15(30-16)10-2-1-3-12(8-10)26(28)29/h1-9H,(H2,24,25,27,31)
InChIKeyMICYPYRJHILDKH-UHFFFAOYSA-N
MW561.28 g/mol
LogP5.61
Rot. Bonds4

About N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 3893261) has the molecular formula C19H11F3IN3O4S and a molecular weight of 561.28 g/mol. Its IUPAC name is N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID3893261
Molecular FormulaC19H11F3IN3O4S
Molecular Weight561.28 g/mol
Exact Mass560.95
IUPAC NameN-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H11F3IN3O4S/c20-19(21,22)13-9-11(23)4-5-14(13)24-18(31)25-17(27)16-7-6-15(30-16)10-2-1-3-12(8-10)26(28)29/h1-9H,(H2,24,25,27,31)
InChIKeyMICYPYRJHILDKH-UHFFFAOYSA-N
XLogP5.61
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.28
LogP ≤ 55.61
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

5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4034082
N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17115383
5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3915278
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5038151
N-(2-fluoro-4-iodophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 2233721
5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17317037
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
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867

Frequently Asked Questions

What is the IUPAC name of N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 3893261) is N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is MICYPYRJHILDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3IN3O4S/c20-19(21,22)13-9-11(23)4-5-14(13)24-18(31)25-17(27)16-7-6-15(30-16)10-2-1-3-12(8-10)26(28)29/h1-9H,(H2,24,25,27,31).
What are the key properties of N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 561.28 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3893261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).