N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide

C16H14BrIN2OS — CID 4063907

IUPACN-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)c(C)c1
InChIInChI=1S/C16H14BrIN2OS/c1-9-3-5-12(10(2)7-9)15(21)20-16(22)19-14-6-4-11(17)8-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyGOHHJQJFKPHHNL-UHFFFAOYSA-N
MW489.18 g/mol
LogP4.80
Rot. Bonds2

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

N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide (PubChem CID 4063907) has the molecular formula C16H14BrIN2OS and a molecular weight of 489.18 g/mol. Its IUPAC name is N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
PubChem CID4063907
Molecular FormulaC16H14BrIN2OS
Molecular Weight489.18 g/mol
Exact Mass487.91
IUPAC NameN-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)c(C)c1
InChIInChI=1S/C16H14BrIN2OS/c1-9-3-5-12(10(2)7-9)15(21)20-16(22)19-14-6-4-11(17)8-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyGOHHJQJFKPHHNL-UHFFFAOYSA-N
XLogP4.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.18
LogP ≤ 54.80
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

4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17098957
N-(4-bromo-2-methylphenyl)-2,4-dimethylbenzamide
CID 953255
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-chlorobenzamide
CID 4263729
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
CID 4000278
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
N-[(2,4-dimethoxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 961018
N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 3568567
N-(4-chloro-2-iodophenyl)-2,4-dimethylbenzamide
CID 113257834
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide (CID 4063907) is N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)c(C)c1.
What is the InChIKey of N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The InChIKey is GOHHJQJFKPHHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrIN2OS/c1-9-3-5-12(10(2)7-9)15(21)20-16(22)19-14-6-4-11(17)8-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide?
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide has a molecular weight of 489.18 g/mol, XLogP of 4.80, 2 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]-2,4-dimethylbenzamide is sourced from PubChem (CID 4063907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).