N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide

C15H11BrCl2N2OS — CID 54784823

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1
InChIInChI=1S/C15H11BrCl2N2OS/c1-8-2-3-13(12(16)4-8)19-15(22)20-14(21)9-5-10(17)7-11(18)6-9/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyYUAGIMCBYZHZJS-UHFFFAOYSA-N
MW418.14 g/mol
LogP5.19
Rot. Bonds2

About N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide

N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide (PubChem CID 54784823) has the molecular formula C15H11BrCl2N2OS and a molecular weight of 418.14 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
PubChem CID54784823
Molecular FormulaC15H11BrCl2N2OS
Molecular Weight418.14 g/mol
Exact Mass415.92
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1
InChIInChI=1S/C15H11BrCl2N2OS/c1-8-2-3-13(12(16)4-8)19-15(22)20-14(21)9-5-10(17)7-11(18)6-9/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyYUAGIMCBYZHZJS-UHFFFAOYSA-N
XLogP5.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.14
LogP ≤ 55.19
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-bromo-4-methylphenyl)-3,5-dichlorobenzamide
CID 4271620
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54784411
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
3,5-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17133732
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide (CID 54784823) is N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide is Cc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide?
The InChIKey is YUAGIMCBYZHZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N2OS/c1-8-2-3-13(12(16)4-8)19-15(22)20-14(21)9-5-10(17)7-11(18)6-9/h2-7H,1H3,(H2,19,20,21,22).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide has a molecular weight of 418.14 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide is sourced from PubChem (CID 54784823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).