N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide

C16H14BrFN2OS — CID 1242100

IUPACN-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
SMILESCc1cc(Br)c(NC(=S)NC(=O)c2ccccc2F)cc1C
InChIInChI=1S/C16H14BrFN2OS/c1-9-7-12(17)14(8-10(9)2)19-16(22)20-15(21)11-5-3-4-6-13(11)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyPDKYVPTZKWQZPJ-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.33
Rot. Bonds2

About N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide

N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide (PubChem CID 1242100) has the molecular formula C16H14BrFN2OS and a molecular weight of 381.27 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
PubChem CID1242100
Molecular FormulaC16H14BrFN2OS
Molecular Weight381.27 g/mol
Exact Mass380.00
IUPAC NameN-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
SMILESCc1cc(Br)c(NC(=S)NC(=O)c2ccccc2F)cc1C
InChIInChI=1S/C16H14BrFN2OS/c1-9-7-12(17)14(8-10(9)2)19-16(22)20-15(21)11-5-3-4-6-13(11)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyPDKYVPTZKWQZPJ-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

N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362359
(7-Bromo-9-oxo-fluoren-2-yl)thiourea
CID 24797460
N-[(4-bromophenyl)carbamothioyl]benzamide
CID 761276
N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide
CID 1348860
N-[(3-acetylphenyl)carbamothioyl]-2-bromobenzamide
CID 1924791
N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2210189
3-Anilino-6-bromo-isocarbostyril
CID 16727376
2-methyl-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 854363
N-[(2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 2211468
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide
CID 19167840
N-[(3,4-dimethylphenyl)carbamothioyl]benzamide
CID 730239
4-bromo-N-[(4-fluorophenyl)carbamothioyl]benzamide
CID 1348918

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide (CID 1242100) is N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide is Cc1cc(Br)c(NC(=S)NC(=O)c2ccccc2F)cc1C.
What is the InChIKey of N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide?
The InChIKey is PDKYVPTZKWQZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2OS/c1-9-7-12(17)14(8-10(9)2)19-16(22)20-15(21)11-5-3-4-6-13(11)18/h3-8H,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide?
N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide 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-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 1242100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).