N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide

C14H9BrF2N2OS — CID 107798592

IUPACN-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H9BrF2N2OS/c15-7-1-3-9(13(18)21)12(5-7)19-14(20)10-6-8(16)2-4-11(10)17/h1-6H,(H2,18,21)(H,19,20)
InChIKeyKFHYACHJSQSEQV-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.61
Rot. Bonds3

About N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide

N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide (PubChem CID 107798592) has the molecular formula C14H9BrF2N2OS and a molecular weight of 371.21 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide
PubChem CID107798592
Molecular FormulaC14H9BrF2N2OS
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H9BrF2N2OS/c15-7-1-3-9(13(18)21)12(5-7)19-14(20)10-6-8(16)2-4-11(10)17/h1-6H,(H2,18,21)(H,19,20)
InChIKeyKFHYACHJSQSEQV-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.61
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-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
N-(5-bromo-2-carbamothioylphenyl)-4-chloro-2-hydroxybenzamide
CID 107798593
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide
CID 82695396
N-(5-bromo-2-methoxyphenyl)-2,5-difluorobenzamide
CID 61074380
4-bromo-2-[(2,4-difluorobenzoyl)amino]benzoic acid
CID 60917051
1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
CID 107798891
N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
CID 107798777
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
5-bromo-N-(2-carbamothioyl-3-methylphenyl)-2-fluorobenzamide
CID 107805652
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339
4-amino-2-[(5-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 63116124

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide (CID 107798592) is N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide is NC(=S)c1ccc(Br)cc1NC(=O)c1cc(F)ccc1F.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide?
The InChIKey is KFHYACHJSQSEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2OS/c15-7-1-3-9(13(18)21)12(5-7)19-14(20)10-6-8(16)2-4-11(10)17/h1-6H,(H2,18,21)(H,19,20).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide?
N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide has a molecular weight of 371.21 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide is sourced from PubChem (CID 107798592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).