2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide

C15H12BrFN2OS — CID 114559257

IUPAC2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide
SMILESNC(=S)c1ccc(CNC(=O)c2c(F)cccc2Br)cc1
InChIInChI=1S/C15H12BrFN2OS/c16-11-2-1-3-12(17)13(11)15(20)19-8-9-4-6-10(7-5-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyRVNOWWONYKMXTJ-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.15
Rot. Bonds4

About 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide

2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide (PubChem CID 114559257) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide
PubChem CID114559257
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide
SMILESNC(=S)c1ccc(CNC(=O)c2c(F)cccc2Br)cc1
InChIInChI=1S/C15H12BrFN2OS/c16-11-2-1-3-12(17)13(11)15(20)19-8-9-4-6-10(7-5-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyRVNOWWONYKMXTJ-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.15
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

2-bromo-6-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231275
N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide
CID 114559233
2-bromo-N-[(4-carbamothioylphenyl)methyl]-5-fluorobenzamide
CID 62309631
2-bromo-N-(4-carbamothioyl-2-fluorophenyl)-6-fluorobenzamide
CID 114559284
N-[(4-aminophenyl)methyl]-2,6-difluorobenzamide
CID 60893159
N-(2-bromo-6-fluorophenyl)-2-(4-carbamothioylphenyl)acetamide
CID 107600467
N-[(4-bromophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917477
2-bromo-6-fluoro-N-(3-phenylpropyl)benzamide
CID 115678122
2-bromo-6-fluoro-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 115687343
2,6-difluoro-N-[(4-methylphenyl)methyl]benzamide
CID 8781288
4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide
CID 62310631
2-bromo-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzamide
CID 115678323

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide?
The IUPAC name of 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide (CID 114559257) is 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide is NC(=S)c1ccc(CNC(=O)c2c(F)cccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide?
The InChIKey is RVNOWWONYKMXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c16-11-2-1-3-12(17)13(11)15(20)19-8-9-4-6-10(7-5-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20).
What are the key properties of 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide?
2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide has a molecular weight of 367.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-carbamothioylphenyl)methyl]-6-fluorobenzamide is sourced from PubChem (CID 114559257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).