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

C16H14BrIN2OS — CID 4000278

IUPACN-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)cc1
InChIInChI=1S/C16H14BrIN2OS/c1-2-10-3-5-11(6-4-10)15(21)20-16(22)19-14-8-7-12(17)9-13(14)18/h3-9H,2H2,1H3,(H2,19,20,21,22)
InChIKeyCBICPTJYXYNMQH-UHFFFAOYSA-N
MW489.18 g/mol
LogP4.74
Rot. Bonds3

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

N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide (PubChem CID 4000278) has the molecular formula C16H14BrIN2OS and a molecular weight of 489.18 g/mol. Its IUPAC name is N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
PubChem CID4000278
Molecular FormulaC16H14BrIN2OS
Molecular Weight489.18 g/mol
Exact Mass487.91
IUPAC NameN-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)cc1
InChIInChI=1S/C16H14BrIN2OS/c1-2-10-3-5-11(6-4-10)15(21)20-16(22)19-14-8-7-12(17)9-13(14)18/h3-9H,2H2,1H3,(H2,19,20,21,22)
InChIKeyCBICPTJYXYNMQH-UHFFFAOYSA-N
XLogP4.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.18
LogP ≤ 54.74
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'}

Analyze N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide 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

4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-chlorobenzamide
CID 4263729
4-bromo-N-(4-bromo-2-iodophenyl)benzamide
CID 3934518
N-[(2,4-dimethylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099918
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 4063907
N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 3322322
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 2205920
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide
CID 3004250
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 N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide?
The IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide (CID 4000278) is N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide.
What is the SMILES notation for N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide?
The canonical SMILES for N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide is CCc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)cc1.
What is the InChIKey of N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide?
The InChIKey is CBICPTJYXYNMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrIN2OS/c1-2-10-3-5-11(6-4-10)15(21)20-16(22)19-14-8-7-12(17)9-13(14)18/h3-9H,2H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide?
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide has a molecular weight of 489.18 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide is sourced from PubChem (CID 4000278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).