N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide

C16H14BrFN2OS — CID 19629523

IUPACN-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H14BrFN2OS/c1-9-5-10(2)7-11(6-9)15(21)20-16(22)19-14-4-3-12(17)8-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyYCIHJVYMIMUKCA-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.33
Rot. Bonds2

About N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 19629523) has the molecular formula C16H14BrFN2OS and a molecular weight of 381.27 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID19629523
Molecular FormulaC16H14BrFN2OS
Molecular Weight381.27 g/mol
Exact Mass380.00
IUPAC NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H14BrFN2OS/c1-9-5-10(2)7-11(6-9)15(21)20-16(22)19-14-4-3-12(17)8-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyYCIHJVYMIMUKCA-UHFFFAOYSA-N
XLogP4.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1259259
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 1292820
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 22779129
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54784823
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
3-bromo-N-(2-fluoro-4-hydroxyphenyl)-5-methylbenzamide
CID 104853246

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 19629523) is N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is YCIHJVYMIMUKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2OS/c1-9-5-10(2)7-11(6-9)15(21)20-16(22)19-14-4-3-12(17)8-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 381.27 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 19629523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).