4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide

C14H9Br2IN2OS — CID 4212705

IUPAC4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1I)c1ccc(Br)cc1
InChIInChI=1S/C14H9Br2IN2OS/c15-9-3-1-8(2-4-9)13(20)19-14(21)18-12-6-5-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21)
InChIKeyLIYODXUWKBSZBW-UHFFFAOYSA-N
MW540.02 g/mol
LogP4.94
Rot. Bonds2

About 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide

4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide (PubChem CID 4212705) has the molecular formula C14H9Br2IN2OS and a molecular weight of 540.02 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
PubChem CID4212705
Molecular FormulaC14H9Br2IN2OS
Molecular Weight540.02 g/mol
Exact Mass537.78
IUPAC Name4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1I)c1ccc(Br)cc1
InChIInChI=1S/C14H9Br2IN2OS/c15-9-3-1-8(2-4-9)13(20)19-14(21)18-12-6-5-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21)
InChIKeyLIYODXUWKBSZBW-UHFFFAOYSA-N
XLogP4.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-chlorobenzamide
CID 4263729
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
CID 4000278
4-bromo-N-(4-bromo-2-iodophenyl)benzamide
CID 3934518
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 4063907
N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 3322322
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
N-(4-bromo-2-iodophenyl)benzamide
CID 3321693
4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
CID 91673572
N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 3568567
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17098957
3-bromo-N-(4-bromo-2-iodophenyl)-4-methoxybenzamide
CID 3325521

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide (CID 4212705) is 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Br)cc1I)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide?
The InChIKey is LIYODXUWKBSZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2IN2OS/c15-9-3-1-8(2-4-9)13(20)19-14(21)18-12-6-5-10(16)7-11(12)17/h1-7H,(H2,18,19,20,21).
What are the key properties of 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide?
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide has a molecular weight of 540.02 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4212705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).