N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

C18H11BrFN3O4S — CID 17104813

IUPACN-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H11BrFN3O4S/c19-10-5-6-13(12(20)9-10)21-18(28)22-17(24)16-8-7-15(27-16)11-3-1-2-4-14(11)23(25)26/h1-9H,(H2,21,22,24,28)
InChIKeyLTLGIRLLVJRSFA-UHFFFAOYSA-N
MW464.27 g/mol
LogP4.88
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17104813) has the molecular formula C18H11BrFN3O4S and a molecular weight of 464.27 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID17104813
Molecular FormulaC18H11BrFN3O4S
Molecular Weight464.27 g/mol
Exact Mass462.96
IUPAC NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H11BrFN3O4S/c19-10-5-6-13(12(20)9-10)21-18(28)22-17(24)16-8-7-15(27-16)11-3-1-2-4-14(11)23(25)26/h1-9H,(H2,21,22,24,28)
InChIKeyLTLGIRLLVJRSFA-UHFFFAOYSA-N
XLogP4.88
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 54.88
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

5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide
CID 15680829
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17113464
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
N-(2,4-difluorophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 801149
N-(4-bromo-2-fluorophenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840683
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3912520
5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115728
N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17115383
5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17109713
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316683
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4211299
5-(4-bromo-2-nitrophenyl)furan-2-carbohydrazide
CID 95911264

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17104813) is N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is LTLGIRLLVJRSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3O4S/c19-10-5-6-13(12(20)9-10)21-18(28)22-17(24)16-8-7-15(27-16)11-3-1-2-4-14(11)23(25)26/h1-9H,(H2,21,22,24,28).
What are the key properties of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 464.27 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17104813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).