2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide

C15H12BrFN2OS — CID 82683771

IUPAC2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)Nc2ccc(F)cc2C(N)=S)c1
InChIInChI=1S/C15H12BrFN2OS/c1-8-2-4-12(16)10(6-8)15(20)19-13-5-3-9(17)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyJTZISDZNYFZKPW-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.78
Rot. Bonds3

About 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide

2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide (PubChem CID 82683771) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide
PubChem CID82683771
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)Nc2ccc(F)cc2C(N)=S)c1
InChIInChI=1S/C15H12BrFN2OS/c1-8-2-4-12(16)10(6-8)15(20)19-13-5-3-9(17)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyJTZISDZNYFZKPW-UHFFFAOYSA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.78
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-carbamothioyl-4-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 82683459
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339
N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide
CID 82695396
2-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
CID 81110952
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
2-amino-N-(2-bromo-4-methylphenyl)-5-fluorobenzamide
CID 43245616
N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide
CID 82870456
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide
CID 114559285
N-(2-bromo-4-fluorophenyl)-5-methyl-2-(methylamino)benzamide
CID 62509154
N-(2-carbamothioyl-4-fluorophenyl)-2-chlorobenzamide
CID 82016442
2-bromo-N-(4-chloro-2-fluorophenyl)-5-methylbenzamide
CID 80948575
N-(2-carbamothioyl-4-fluorophenyl)-5-methylfuran-2-carboxamide
CID 82016661

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide (CID 82683771) is 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)Nc2ccc(F)cc2C(N)=S)c1.
What is the InChIKey of 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide?
The InChIKey is JTZISDZNYFZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c1-8-2-4-12(16)10(6-8)15(20)19-13-5-3-9(17)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide?
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide has a molecular weight of 367.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide is sourced from PubChem (CID 82683771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).