N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide

C16H14BrFN2O3S — CID 1292820

IUPACN-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H14BrFN2O3S/c1-22-12-4-3-5-13(23-2)14(12)15(21)20-16(24)19-11-7-6-9(17)8-10(11)18/h3-8H,1-2H3,(H2,19,20,21,24)
InChIKeyNFLMGVHNINIRMU-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.73
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide

N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 1292820) has the molecular formula C16H14BrFN2O3S and a molecular weight of 413.27 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID1292820
Molecular FormulaC16H14BrFN2O3S
Molecular Weight413.27 g/mol
Exact Mass411.99
IUPAC NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H14BrFN2O3S/c1-22-12-4-3-5-13(23-2)14(12)15(21)20-16(24)19-11-7-6-9(17)8-10(11)18/h3-8H,1-2H3,(H2,19,20,21,24)
InChIKeyNFLMGVHNINIRMU-UHFFFAOYSA-N
XLogP3.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1259259
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954654
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19629420
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
N-(4-bromo-2-methylphenyl)-2-fluoro-6-methoxybenzamide
CID 65434983
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide (CID 1292820) is N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is NFLMGVHNINIRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3S/c1-22-12-4-3-5-13(23-2)14(12)15(21)20-16(24)19-11-7-6-9(17)8-10(11)18/h3-8H,1-2H3,(H2,19,20,21,24).
What are the key properties of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 413.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 1292820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).