3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide

C16H13BrCl2N2OS — CID 46762717

IUPAC3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NCc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C16H13BrCl2N2OS/c1-9-2-3-10(6-13(9)17)15(22)21-16(23)20-8-11-4-5-12(18)7-14(11)19/h2-7H,8H2,1H3,(H2,20,21,22,23)
InChIKeyDXDPPIBUWRWYDB-UHFFFAOYSA-N
MW432.17 g/mol
LogP4.87
Rot. Bonds3

About 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide

3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide (PubChem CID 46762717) has the molecular formula C16H13BrCl2N2OS and a molecular weight of 432.17 g/mol. Its IUPAC name is 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
PubChem CID46762717
Molecular FormulaC16H13BrCl2N2OS
Molecular Weight432.17 g/mol
Exact Mass429.93
IUPAC Name3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NCc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C16H13BrCl2N2OS/c1-9-2-3-10(6-13(9)17)15(22)21-16(23)20-8-11-4-5-12(18)7-14(11)19/h2-7H,8H2,1H3,(H2,20,21,22,23)
InChIKeyDXDPPIBUWRWYDB-UHFFFAOYSA-N
XLogP4.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 54.87
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-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
CID 4927361
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide
CID 46762701
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 46762788
3-bromo-N-(2,4-dichlorophenyl)-4-methylbenzamide
CID 1297695
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
CID 54791604
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4501479
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylbenzamide
CID 2446682

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide (CID 46762717) is 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NCc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide?
The InChIKey is DXDPPIBUWRWYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N2OS/c1-9-2-3-10(6-13(9)17)15(22)21-16(23)20-8-11-4-5-12(18)7-14(11)19/h2-7H,8H2,1H3,(H2,20,21,22,23).
What are the key properties of 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide?
3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide has a molecular weight of 432.17 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 46762717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).