N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide

C14H9BrCl2N2OS — CID 82695357

IUPACN-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9BrCl2N2OS/c15-7-1-4-12(10(5-7)13(18)21)19-14(20)9-3-2-8(16)6-11(9)17/h1-6H,(H2,18,21)(H,19,20)
InChIKeyIJPSANNBPZESFL-UHFFFAOYSA-N
MW404.12 g/mol
LogP4.64
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide

N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide (PubChem CID 82695357) has the molecular formula C14H9BrCl2N2OS and a molecular weight of 404.12 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide
PubChem CID82695357
Molecular FormulaC14H9BrCl2N2OS
Molecular Weight404.12 g/mol
Exact Mass401.90
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9BrCl2N2OS/c15-7-1-4-12(10(5-7)13(18)21)19-14(20)9-3-2-8(16)6-11(9)17/h1-6H,(H2,18,21)(H,19,20)
InChIKeyIJPSANNBPZESFL-UHFFFAOYSA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.12
LogP ≤ 54.64
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)-4-chloro-2-hydroxybenzamide
CID 107798593
4-bromo-N-(2-bromo-4-carbamothioylphenyl)-2-chlorobenzamide
CID 107789911
5-bromo-N-(2-carbamothioylphenyl)-2-chlorobenzamide
CID 43378988
N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide
CID 82695396
4-bromo-N-(2-bromo-5-chlorophenyl)-2-chlorobenzamide
CID 81271772
2-[(4-bromo-2-chlorobenzoyl)amino]-4-chlorobenzoic acid
CID 43805401
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
2,4-dichloro-N-(2,4-diaminophenyl)benzamide
CID 3289915
1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea
CID 82693917
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
4-amino-N-(4-bromo-2-chlorophenyl)-2-chlorobenzamide
CID 43347149

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide (CID 82695357) is N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide is NC(=S)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide?
The InChIKey is IJPSANNBPZESFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2OS/c15-7-1-4-12(10(5-7)13(18)21)19-14(20)9-3-2-8(16)6-11(9)17/h1-6H,(H2,18,21)(H,19,20).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide?
N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide has a molecular weight of 404.12 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide is sourced from PubChem (CID 82695357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).