N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide

C17H17BrN2O2S — CID 1322242

IUPACN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C17H17BrN2O2S/c1-10-8-12(18)9-11(2)15(10)19-17(23)20-16(21)13-6-4-5-7-14(13)22-3/h4-9H,1-3H3,(H2,19,20,21,23)
InChIKeyOGLQWQIMCBXRQT-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.20
Rot. Bonds3

About N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide

N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 1322242) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
PubChem CID1322242
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C17H17BrN2O2S/c1-10-8-12(18)9-11(2)15(10)19-17(23)20-16(21)13-6-4-5-7-14(13)22-3/h4-9H,1-3H3,(H2,19,20,21,23)
InChIKeyOGLQWQIMCBXRQT-UHFFFAOYSA-N
XLogP4.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide 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

N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 5094297
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
N-[(2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 885156
N-(4-bromo-2,6-difluorophenyl)-2-methoxybenzamide
CID 65499723
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945297
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-2-methoxybenzamide
CID 22778616
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide (CID 1322242) is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is OGLQWQIMCBXRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-10-8-12(18)9-11(2)15(10)19-17(23)20-16(21)13-6-4-5-7-14(13)22-3/h4-9H,1-3H3,(H2,19,20,21,23).
What are the key properties of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide?
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 393.31 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 1322242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).