3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide

C15H12Br2N2OS — CID 82693792

IUPAC3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Br)cc2C(N)=S)cc1Br
InChIInChI=1S/C15H12Br2N2OS/c1-8-2-3-9(6-12(8)17)15(20)19-13-5-4-10(16)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyYUDRJFJWAUTRKI-UHFFFAOYSA-N
MW428.15 g/mol
LogP4.41
Rot. Bonds3

About 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide

3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide (PubChem CID 82693792) has the molecular formula C15H12Br2N2OS and a molecular weight of 428.15 g/mol. Its IUPAC name is 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide
PubChem CID82693792
Molecular FormulaC15H12Br2N2OS
Molecular Weight428.15 g/mol
Exact Mass425.90
IUPAC Name3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Br)cc2C(N)=S)cc1Br
InChIInChI=1S/C15H12Br2N2OS/c1-8-2-3-9(6-12(8)17)15(20)19-13-5-4-10(16)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyYUDRJFJWAUTRKI-UHFFFAOYSA-N
XLogP4.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 54.41
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-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
5-bromo-2-[(3-hydroxy-4-methylbenzoyl)amino]benzoic acid
CID 62048306
N-(4-bromo-2-carbamothioylphenyl)-2-fluoro-5-methylbenzamide
CID 82695396
3-amino-N-(2,4-dibromophenyl)-4-methylbenzamide
CID 43702662
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
CID 104785905
N-(4-amino-2-chlorophenyl)-3-bromo-4-methylbenzamide
CID 81470767
3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
CID 107789578
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide (CID 82693792) is 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(Br)cc2C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide?
The InChIKey is YUDRJFJWAUTRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2OS/c1-8-2-3-9(6-12(8)17)15(20)19-13-5-4-10(16)7-11(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide?
3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide has a molecular weight of 428.15 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-bromo-2-carbamothioylphenyl)-4-methylbenzamide is sourced from PubChem (CID 82693792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).