N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

C18H10BrF2N3O4S — CID 17113464

IUPACN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H10BrF2N3O4S/c19-11-7-9(20)8-12(21)16(11)22-18(29)23-17(25)15-6-5-14(28-15)10-3-1-2-4-13(10)24(26)27/h1-8H,(H2,22,23,25,29)
InChIKeyZUHPRWDYSYQEID-UHFFFAOYSA-N
MW482.26 g/mol
LogP5.02
Rot. Bonds4

About N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17113464) has the molecular formula C18H10BrF2N3O4S and a molecular weight of 482.26 g/mol. Its IUPAC name is N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID17113464
Molecular FormulaC18H10BrF2N3O4S
Molecular Weight482.26 g/mol
Exact Mass480.95
IUPAC NameN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H10BrF2N3O4S/c19-11-7-9(20)8-12(21)16(11)22-18(29)23-17(25)15-6-5-14(28-15)10-3-1-2-4-13(10)24(26)27/h1-8H,(H2,22,23,25,29)
InChIKeyZUHPRWDYSYQEID-UHFFFAOYSA-N
XLogP5.02
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.26
LogP ≤ 55.02
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-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17104813
N-(2,4-difluorophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 801149
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 5039056
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3912520
5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17109713
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17116419
5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115728
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318481
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4211299
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318331

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17113464) is N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is ZUHPRWDYSYQEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF2N3O4S/c19-11-7-9(20)8-12(21)16(11)22-18(29)23-17(25)15-6-5-14(28-15)10-3-1-2-4-13(10)24(26)27/h1-8H,(H2,22,23,25,29).
What are the key properties of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 482.26 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17113464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).