2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide

C15H12BrClN2OS — CID 107982299

IUPAC2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(N)=S)cc2Cl)c1Br
InChIInChI=1S/C15H12BrClN2OS/c1-8-3-2-4-10(13(8)16)15(20)19-12-6-5-9(14(18)21)7-11(12)17/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyOOAONOIAILEXDT-UHFFFAOYSA-N
MW383.70 g/mol
LogP4.30
Rot. Bonds3

About 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide

2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide (PubChem CID 107982299) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide
PubChem CID107982299
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(N)=S)cc2Cl)c1Br
InChIInChI=1S/C15H12BrClN2OS/c1-8-3-2-4-10(13(8)16)15(20)19-12-6-5-9(14(18)21)7-11(12)17/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyOOAONOIAILEXDT-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

N-(4-carbamothioyl-2-chlorophenyl)-3-chloro-2-fluorobenzamide
CID 107808358
N-(4-carbamothioyl-2-chlorophenyl)-4-methylthiophene-3-carboxamide
CID 107808571
N-(2-bromo-4-carbamothioylphenyl)-2-hydroxy-3-methylbenzamide
CID 107789633
N-(5-carbamothioyl-2-methylphenyl)-2,3-dimethylbenzamide
CID 62105375
N-(5-carbamothioyl-2-methylphenyl)-2-methylbenzamide
CID 62103338
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
2-amino-N-(4-bromo-2-chlorophenyl)-3-methylbenzamide
CID 43347143
2-bromo-N-(3,5-dichloro-2-hydroxyphenyl)-3-methylbenzamide
CID 104625899
N-(4-carbamothioyl-2-chlorophenyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 107808410
2-bromo-N-(2,6-dichlorophenyl)-3-methylbenzamide
CID 114023836
N-(2-bromo-4-carbamothioylphenyl)-2-chloro-3-fluorobenzamide
CID 107789965
N-(4-carbamothioyl-2-chlorophenyl)-4-methoxybenzamide
CID 107808544

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide (CID 107982299) is 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(N)=S)cc2Cl)c1Br.
What is the InChIKey of 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide?
The InChIKey is OOAONOIAILEXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c1-8-3-2-4-10(13(8)16)15(20)19-12-6-5-9(14(18)21)7-11(12)17/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide?
2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide 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 2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide is sourced from PubChem (CID 107982299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).