4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide

C14H10BrFN2OS — CID 28539669

IUPAC4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide
SMILESNC(=S)c1ccc(NC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H10BrFN2OS/c15-9-3-6-11(12(16)7-9)14(19)18-10-4-1-8(2-5-10)13(17)20/h1-7H,(H2,17,20)(H,18,19)
InChIKeyVLVHEJJLUHLGJA-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.47
Rot. Bonds3

About 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide

4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide (PubChem CID 28539669) has the molecular formula C14H10BrFN2OS and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide
PubChem CID28539669
Molecular FormulaC14H10BrFN2OS
Molecular Weight353.22 g/mol
Exact Mass351.97
IUPAC Name4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide
SMILESNC(=S)c1ccc(NC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H10BrFN2OS/c15-9-3-6-11(12(16)7-9)14(19)18-10-4-1-8(2-5-10)13(17)20/h1-7H,(H2,17,20)(H,18,19)
InChIKeyVLVHEJJLUHLGJA-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.47
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

4-bromo-N-[4-(carbamoylamino)phenyl]-2-fluorobenzamide
CID 33154064
4-[(4-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 24703063
N-(4-carbamothioylphenyl)-4-fluoro-2-hydroxybenzamide
CID 107014847
4-[(4-bromo-2-fluorobenzoyl)amino]benzenesulfonyl chloride
CID 43100929
N-(4-amino-3-chlorophenyl)-4-bromo-2-fluorobenzamide
CID 82861279
N-(4-carbamothioylphenyl)-4-fluorobenzamide
CID 24710557
2-bromo-N-(4-carbamothioylphenyl)benzamide
CID 24690668
N-(3-bromophenyl)-4-carbamothioylbenzamide
CID 24708303
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride
CID 118711458
4-bromo-2-fluoro-N-(3-fluoro-5-methylphenyl)benzamide
CID 79050043
N-(4-carbamothioylphenyl)-4-hydroxy-2-methylbenzamide
CID 107671447
4-bromo-N-(4-butylphenyl)-2-fluorobenzamide
CID 43216193

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide?
The IUPAC name of 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide (CID 28539669) is 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide?
The canonical SMILES for 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide is NC(=S)c1ccc(NC(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide?
The InChIKey is VLVHEJJLUHLGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2OS/c15-9-3-6-11(12(16)7-9)14(19)18-10-4-1-8(2-5-10)13(17)20/h1-7H,(H2,17,20)(H,18,19).
What are the key properties of 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide?
4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide has a molecular weight of 353.22 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide is sourced from PubChem (CID 28539669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).