N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide

C23H20BrN3O3S — CID 28640143

IUPACN-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-30-20-12-9-17(24)13-19(20)22(29)27-23(31)26-18-10-7-16(8-11-18)21(28)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyMRJBMVRZHKLWIC-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.51
Rot. Bonds6

About N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide

N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide (PubChem CID 28640143) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
PubChem CID28640143
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC NameN-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-30-20-12-9-17(24)13-19(20)22(29)27-23(31)26-18-10-7-16(8-11-18)21(28)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyMRJBMVRZHKLWIC-UHFFFAOYSA-N
XLogP4.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 43887166
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
CID 1428090
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 28640122
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316
5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17094585

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The IUPAC name of N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide (CID 28640143) is N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide.
What is the SMILES notation for N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The canonical SMILES for N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
The InChIKey is MRJBMVRZHKLWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-30-20-12-9-17(24)13-19(20)22(29)27-23(31)26-18-10-7-16(8-11-18)21(28)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide?
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide has a molecular weight of 498.40 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide is sourced from PubChem (CID 28640143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).