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

C19H11ClF3IN2O2S — CID 3915278

IUPAC5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C19H11ClF3IN2O2S/c20-11-3-1-2-10(8-11)15-6-7-16(28-15)17(27)26-18(29)25-14-5-4-12(24)9-13(14)19(21,22)23/h1-9H,(H2,25,26,27,29)
InChIKeyYOODVHKTBHJZON-UHFFFAOYSA-N
MW550.73 g/mol
LogP6.35
Rot. Bonds3

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

5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 3915278) has the molecular formula C19H11ClF3IN2O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID3915278
Molecular FormulaC19H11ClF3IN2O2S
Molecular Weight550.73 g/mol
Exact Mass549.92
IUPAC Name5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C19H11ClF3IN2O2S/c20-11-3-1-2-10(8-11)15-6-7-16(28-15)17(27)26-18(29)25-14-5-4-12(24)9-13(14)19(21,22)23/h1-9H,(H2,25,26,27,29)
InChIKeyYOODVHKTBHJZON-UHFFFAOYSA-N
XLogP6.35
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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
5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17317037
5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115725
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5038151
5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4034082
5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17104871
N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17115383
5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 4635786
5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3506644
3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17317044
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 4512437

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 3915278) is 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is YOODVHKTBHJZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3IN2O2S/c20-11-3-1-2-10(8-11)15-6-7-16(28-15)17(27)26-18(29)25-14-5-4-12(24)9-13(14)19(21,22)23/h1-9H,(H2,25,26,27,29).
What are the key properties of 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 550.73 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3915278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).