5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide

C23H19F3N4O4S — CID 17115728

IUPAC5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C23H19F3N4O4S/c24-23(25,26)14-7-8-18(29-11-3-4-12-29)16(13-14)27-22(35)28-21(31)20-10-9-19(34-20)15-5-1-2-6-17(15)30(32)33/h1-2,5-10,13H,3-4,11-12H2,(H2,27,28,31,35)
InChIKeyVLGZPRIOORGLJA-UHFFFAOYSA-N
MW504.49 g/mol
LogP5.60
Rot. Bonds5

About 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide

5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17115728) has the molecular formula C23H19F3N4O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17115728
Molecular FormulaC23H19F3N4O4S
Molecular Weight504.49 g/mol
Exact Mass504.11
IUPAC Name5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C23H19F3N4O4S/c24-23(25,26)14-7-8-18(29-11-3-4-12-29)16(13-14)27-22(35)28-21(31)20-10-9-19(34-20)15-5-1-2-6-17(15)30(32)33/h1-2,5-10,13H,3-4,11-12H2,(H2,27,28,31,35)
InChIKeyVLGZPRIOORGLJA-UHFFFAOYSA-N
XLogP5.60
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115725
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17104813
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 5089451
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17112025
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17113464
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide
CID 15680829
5-(2,3-dichlorophenyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 17117717
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1243960

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17115728) is 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is VLGZPRIOORGLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4S/c24-23(25,26)14-7-8-18(29-11-3-4-12-29)16(13-14)27-22(35)28-21(31)20-10-9-19(34-20)15-5-1-2-6-17(15)30(32)33/h1-2,5-10,13H,3-4,11-12H2,(H2,27,28,31,35).
What are the key properties of 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 504.49 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17115728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).