N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide

C18H19BrN2O3S — CID 17252493

IUPACN-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-2-23-10-11-24-16-8-6-13(7-9-16)17(22)21-18(25)20-15-5-3-4-14(19)12-15/h3-9,12H,2,10-11H2,1H3,(H2,20,21,22,25)
InChIKeyDLIPAIKFHKSJDV-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.99
Rot. Bonds7

About N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide

N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide (PubChem CID 17252493) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
PubChem CID17252493
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC NameN-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-2-23-10-11-24-16-8-6-13(7-9-16)17(22)21-18(25)20-15-5-3-4-14(19)12-15/h3-9,12H,2,10-11H2,1H3,(H2,20,21,22,25)
InChIKeyDLIPAIKFHKSJDV-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

4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 46762223
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223231
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide (CID 17252493) is N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The InChIKey is DLIPAIKFHKSJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-2-23-10-11-24-16-8-6-13(7-9-16)17(22)21-18(25)20-15-5-3-4-14(19)12-15/h3-9,12H,2,10-11H2,1H3,(H2,20,21,22,25).
What are the key properties of N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
N-[(3-bromophenyl)carbamothioyl]-4-(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-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17252493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).