3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide

C15H12BrClN2OS — CID 107938969

IUPAC3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide
SMILESCc1ccc(C(N)=S)cc1NC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H12BrClN2OS/c1-8-2-3-9(14(18)21)6-13(8)19-15(20)10-4-11(16)7-12(17)5-10/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyJZTWMQAADYXICW-UHFFFAOYSA-N
MW383.70 g/mol
LogP4.30
Rot. Bonds3

About 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide

3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide (PubChem CID 107938969) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide
PubChem CID107938969
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide
SMILESCc1ccc(C(N)=S)cc1NC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H12BrClN2OS/c1-8-2-3-9(14(18)21)6-13(8)19-15(20)10-4-11(16)7-12(17)5-10/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyJZTWMQAADYXICW-UHFFFAOYSA-N
XLogP4.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 54.30
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

(5-carbamothioyl-2-methylphenyl)urea
CID 62104099
1-(5-carbamothioyl-2-methylphenyl)-3-(4-chlorophenyl)urea
CID 62103362
3-bromo-5-chloro-N-(3-iodo-4-methylphenyl)benzamide
CID 107951955
3-bromo-N-(4-carbamothioyl-2-chlorophenyl)-5-fluorobenzamide
CID 107808488
3-[(3-bromo-5-chlorobenzoyl)amino]-4-chlorobenzoic acid
CID 107937708
3,5-dibromo-N-(4-carbamothioyl-2-fluorophenyl)benzamide
CID 107972262
N-(5-carbamothioyl-2-methylphenyl)-2-methylbenzamide
CID 62103338
3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
CID 104851591
3-bromo-5-chloro-N-(2-fluoro-5-methylphenyl)benzamide
CID 107951534
N-(5-carbamothioyl-2-methylphenyl)-2-fluoro-5-methylbenzamide
CID 62515366
N-(5-carbamothioyl-2-methylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 65238953
N-(5-carbamothioyl-2-methylphenyl)-2,3-dimethylbenzamide
CID 62105375

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide?
The IUPAC name of 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide (CID 107938969) is 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide.
What is the SMILES notation for 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide?
The canonical SMILES for 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide is Cc1ccc(C(N)=S)cc1NC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide?
The InChIKey is JZTWMQAADYXICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c1-8-2-3-9(14(18)21)6-13(8)19-15(20)10-4-11(16)7-12(17)5-10/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide?
3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide has a molecular weight of 383.70 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-carbamothioyl-2-methylphenyl)-5-chlorobenzamide is sourced from PubChem (CID 107938969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).