3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide

C14H9BrClFN2OS — CID 107808488

IUPAC3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide
SMILESNC(=S)c1ccc(NC(=O)c2cc(F)cc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H9BrClFN2OS/c15-9-3-8(4-10(17)6-9)14(20)19-12-2-1-7(13(18)21)5-11(12)16/h1-6H,(H2,18,21)(H,19,20)
InChIKeyJSXSDXNGQKEDPN-UHFFFAOYSA-N
MW387.66 g/mol
LogP4.13
Rot. Bonds3

About 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide

3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide (PubChem CID 107808488) has the molecular formula C14H9BrClFN2OS and a molecular weight of 387.66 g/mol. Its IUPAC name is 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide
PubChem CID107808488
Molecular FormulaC14H9BrClFN2OS
Molecular Weight387.66 g/mol
Exact Mass385.93
IUPAC Name3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide
SMILESNC(=S)c1ccc(NC(=O)c2cc(F)cc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H9BrClFN2OS/c15-9-3-8(4-10(17)6-9)14(20)19-12-2-1-7(13(18)21)5-11(12)16/h1-6H,(H2,18,21)(H,19,20)
InChIKeyJSXSDXNGQKEDPN-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.66
LogP ≤ 54.13
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

3,5-dibromo-N-(4-carbamothioyl-2-fluorophenyl)benzamide
CID 107972262
N-(4-carbamothioyl-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
N-(4-carbamothioyl-2-chlorophenyl)-3-chloro-2-fluorobenzamide
CID 107808358
N-(4-carbamothioyl-2-chlorophenyl)-4-methoxybenzamide
CID 107808544
3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide
CID 107938969
N-(4-carbamothioyl-2-fluorophenyl)-3-chloro-4-iodobenzamide
CID 103220815
2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide
CID 107982299
4-bromo-N-(2-bromo-4-carbamothioylphenyl)-2-chlorobenzamide
CID 107789911
N-(2-carbamothioyl-4-fluorophenyl)-3,4-dichlorobenzamide
CID 82683921
3-bromo-N-(3-chloro-2-methoxyphenyl)-5-fluorobenzamide
CID 47382946
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide (CID 107808488) is 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide is NC(=S)c1ccc(NC(=O)c2cc(F)cc(Br)c2)c(Cl)c1.
What is the InChIKey of 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide?
The InChIKey is JSXSDXNGQKEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2OS/c15-9-3-8(4-10(17)6-9)14(20)19-12-2-1-7(13(18)21)5-11(12)16/h1-6H,(H2,18,21)(H,19,20).
What are the key properties of 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide?
3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide has a molecular weight of 387.66 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide is sourced from PubChem (CID 107808488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).