N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide

C18H19BrN2O3S — CID 17123016

IUPACN-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C18H19BrN2O3S/c1-2-23-11-12-24-16-10-6-3-7-13(16)17(22)21-18(25)20-15-9-5-4-8-14(15)19/h3-10H,2,11-12H2,1H3,(H2,20,21,22,25)
InChIKeyINFGOXFPSAEJPI-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.99
Rot. Bonds7

About N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide

N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide (PubChem CID 17123016) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
PubChem CID17123016
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C18H19BrN2O3S/c1-2-23-11-12-24-16-10-6-3-7-13(16)17(22)21-18(25)20-15-9-5-4-8-14(15)19/h3-10H,2,11-12H2,1H3,(H2,20,21,22,25)
InChIKeyINFGOXFPSAEJPI-UHFFFAOYSA-N
XLogP3.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
2-(2-ethoxyethoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17123104
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122972
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186891
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
2-(2-ethoxyethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17122956
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide (CID 17123016) is N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The InChIKey is INFGOXFPSAEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-2-23-11-12-24-16-10-6-3-7-13(16)17(22)21-18(25)20-15-9-5-4-8-14(15)19/h3-10H,2,11-12H2,1H3,(H2,20,21,22,25).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide has a molecular weight of 423.33 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17123016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).