5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide

C19H12BrClFN3O3S — CID 26167273

IUPAC5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C19H12BrClFN3O3S/c20-16-7-6-15(28-16)18(27)25-19(29)24-11-3-1-2-10(8-11)17(26)23-12-4-5-14(22)13(21)9-12/h1-9H,(H,23,26)(H2,24,25,27,29)
InChIKeySABMJXZUQJQCKX-UHFFFAOYSA-N
MW496.75 g/mol
LogP5.21
Rot. Bonds4

About 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide

5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 26167273) has the molecular formula C19H12BrClFN3O3S and a molecular weight of 496.75 g/mol. Its IUPAC name is 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID26167273
Molecular FormulaC19H12BrClFN3O3S
Molecular Weight496.75 g/mol
Exact Mass494.95
IUPAC Name5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C19H12BrClFN3O3S/c20-16-7-6-15(28-16)18(27)25-19(29)24-11-3-1-2-10(8-11)17(26)23-12-4-5-14(22)13(21)9-12/h1-9H,(H,23,26)(H2,24,25,27,29)
InChIKeySABMJXZUQJQCKX-UHFFFAOYSA-N
XLogP5.21
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167264
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26158861
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787676
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide (CID 26167273) is 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is SABMJXZUQJQCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClFN3O3S/c20-16-7-6-15(28-16)18(27)25-19(29)24-11-3-1-2-10(8-11)17(26)23-12-4-5-14(22)13(21)9-12/h1-9H,(H,23,26)(H2,24,25,27,29).
What are the key properties of 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide?
5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 496.75 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 26167273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).