4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide

C14H9BrCl2N2OS — CID 4673863

IUPAC4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrCl2N2OS/c15-9-3-1-8(2-4-9)13(20)19-14(21)18-12-6-5-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21)
InChIKeyQUUYJARSAPEIPR-UHFFFAOYSA-N
MW404.12 g/mol
LogP4.88
Rot. Bonds2

About 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide

4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide (PubChem CID 4673863) has the molecular formula C14H9BrCl2N2OS and a molecular weight of 404.12 g/mol. Its IUPAC name is 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
PubChem CID4673863
Molecular FormulaC14H9BrCl2N2OS
Molecular Weight404.12 g/mol
Exact Mass401.90
IUPAC Name4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrCl2N2OS/c15-9-3-1-8(2-4-9)13(20)19-14(21)18-12-6-5-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21)
InChIKeyQUUYJARSAPEIPR-UHFFFAOYSA-N
XLogP4.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.12
LogP ≤ 54.88
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-[(2,4-dichlorophenyl)carbamothioyl]-4-fluorobenzamide
CID 823889
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-chlorobenzamide
CID 4263729
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 22779129
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide (CID 4673863) is 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide?
The InChIKey is QUUYJARSAPEIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2OS/c15-9-3-1-8(2-4-9)13(20)19-14(21)18-12-6-5-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21).
What are the key properties of 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide?
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide has a molecular weight of 404.12 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4673863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).