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

C14H10Br2N2OS — CID 107789578

IUPAC3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
SMILESNC(=S)c1ccc(NC(=O)c2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C14H10Br2N2OS/c15-10-3-1-2-9(6-10)14(19)18-12-5-4-8(13(17)20)7-11(12)16/h1-7H,(H2,17,20)(H,18,19)
InChIKeyWAFYDRIUEZETNI-UHFFFAOYSA-N
MW414.12 g/mol
LogP4.10
Rot. Bonds3

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

3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide (PubChem CID 107789578) has the molecular formula C14H10Br2N2OS and a molecular weight of 414.12 g/mol. Its IUPAC name is 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
PubChem CID107789578
Molecular FormulaC14H10Br2N2OS
Molecular Weight414.12 g/mol
Exact Mass411.89
IUPAC Name3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
SMILESNC(=S)c1ccc(NC(=O)c2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C14H10Br2N2OS/c15-10-3-1-2-9(6-10)14(19)18-12-5-4-8(13(17)20)7-11(12)16/h1-7H,(H2,17,20)(H,18,19)
InChIKeyWAFYDRIUEZETNI-UHFFFAOYSA-N
XLogP4.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.12
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
4-bromo-N-(2-bromo-4-carbamothioylphenyl)-2-hydroxybenzamide
CID 107789542
4-bromo-N-(2-bromo-4-carbamothioylphenyl)-2-chlorobenzamide
CID 107789911
3-(2-bromo-4-carbamothioylanilino)benzamide
CID 107811417
3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805603
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
N-(2-bromo-4-carbamothioylphenyl)-2-hydroxy-3-methylbenzamide
CID 107789633
N-(2-bromo-4-carbamothioylphenyl)-2-chloro-3-fluorobenzamide
CID 107789965
N-(3-bromophenyl)-4-carbamothioylbenzamide
CID 24708303
N-(5-amino-2-bromo-4-methylphenyl)-3-bromobenzamide
CID 104814581
3,5-dibromo-N-(4-carbamothioyl-2-fluorophenyl)benzamide
CID 107972262

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide?
The IUPAC name of 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide (CID 107789578) is 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide?
The canonical SMILES for 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide is NC(=S)c1ccc(NC(=O)c2cccc(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide?
The InChIKey is WAFYDRIUEZETNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2OS/c15-10-3-1-2-9(6-10)14(19)18-12-5-4-8(13(17)20)7-11(12)16/h1-7H,(H2,17,20)(H,18,19).
What are the key properties of 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide?
3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide has a molecular weight of 414.12 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide is sourced from PubChem (CID 107789578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).