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

C16H14BrIN2O3S — CID 17098957

IUPACN-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)c(OC)c1
InChIInChI=1S/C16H14BrIN2O3S/c1-22-10-4-5-11(14(8-10)23-2)15(21)20-16(24)19-13-6-3-9(17)7-12(13)18/h3-8H,1-2H3,(H2,19,20,21,24)
InChIKeyMEPAZWYFYHWDKA-UHFFFAOYSA-N
MW521.17 g/mol
LogP4.20
Rot. Bonds4

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

N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide (PubChem CID 17098957) has the molecular formula C16H14BrIN2O3S and a molecular weight of 521.17 g/mol. Its IUPAC name is N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
PubChem CID17098957
Molecular FormulaC16H14BrIN2O3S
Molecular Weight521.17 g/mol
Exact Mass519.90
IUPAC NameN-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)c(OC)c1
InChIInChI=1S/C16H14BrIN2O3S/c1-22-10-4-5-11(14(8-10)23-2)15(21)20-16(24)19-13-6-3-9(17)7-12(13)18/h3-8H,1-2H3,(H2,19,20,21,24)
InChIKeyMEPAZWYFYHWDKA-UHFFFAOYSA-N
XLogP4.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.17
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2,4-dimethylbenzamide
CID 4063907
N-(4-bromo-2-fluorophenyl)-2,4-dimethoxybenzamide
CID 1154183
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
5-bromo-N-(4-bromo-2-iodophenyl)-2-methoxybenzamide
CID 4660639
3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 1018544
N-[(4-acetamidophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17274760
N-(2-iodophenyl)-2,4-dimethoxybenzamide
CID 3340182
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1346793
N-[(2,4-dimethoxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 961018
3-bromo-N-(4-bromo-2-iodophenyl)-4-methoxybenzamide
CID 3325521
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17335722

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide (CID 17098957) is N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2I)c(OC)c1.
What is the InChIKey of N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide?
The InChIKey is MEPAZWYFYHWDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrIN2O3S/c1-22-10-4-5-11(14(8-10)23-2)15(21)20-16(24)19-13-6-3-9(17)7-12(13)18/h3-8H,1-2H3,(H2,19,20,21,24).
What are the key properties of N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide?
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide has a molecular weight of 521.17 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 17098957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).