N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide

C16H14BrIN2O2S — CID 54784411

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1I
InChIInChI=1S/C16H14BrIN2O2S/c1-9-3-5-13(11(17)7-9)19-16(23)20-15(21)10-4-6-14(22-2)12(18)8-10/h3-8H,1-2H3,(H2,19,20,21,23)
InChIKeyVDZAJQJNHJELKJ-UHFFFAOYSA-N
MW505.18 g/mol
LogP4.50
Rot. Bonds3

About N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide

N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide (PubChem CID 54784411) has the molecular formula C16H14BrIN2O2S and a molecular weight of 505.18 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
PubChem CID54784411
Molecular FormulaC16H14BrIN2O2S
Molecular Weight505.18 g/mol
Exact Mass503.90
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1I
InChIInChI=1S/C16H14BrIN2O2S/c1-9-3-5-13(11(17)7-9)19-16(23)20-15(21)10-4-6-14(22-2)12(18)8-10/h3-8H,1-2H3,(H2,19,20,21,23)
InChIKeyVDZAJQJNHJELKJ-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.18
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 885130
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54784823
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54777465
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1259259
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide (CID 54784411) is N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1I.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The InChIKey is VDZAJQJNHJELKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrIN2O2S/c1-9-3-5-13(11(17)7-9)19-16(23)20-15(21)10-4-6-14(22-2)12(18)8-10/h3-8H,1-2H3,(H2,19,20,21,23).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide has a molecular weight of 505.18 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 54784411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).