5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide

C17H16Br2N2O3S — CID 17252486

IUPAC5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C17H16Br2N2O3S/c1-23-7-8-24-15-6-5-12(19)10-14(15)16(22)21-17(25)20-13-4-2-3-11(18)9-13/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22,25)
InChIKeyACXKVVJCWKCDHI-UHFFFAOYSA-N
MW488.20 g/mol
LogP4.36
Rot. Bonds6

About 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17252486) has the molecular formula C17H16Br2N2O3S and a molecular weight of 488.20 g/mol. Its IUPAC name is 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17252486
Molecular FormulaC17H16Br2N2O3S
Molecular Weight488.20 g/mol
Exact Mass485.92
IUPAC Name5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C17H16Br2N2O3S/c1-23-7-8-24-15-6-5-12(19)10-14(15)16(22)21-17(25)20-13-4-2-3-11(18)9-13/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22,25)
InChIKeyACXKVVJCWKCDHI-UHFFFAOYSA-N
XLogP4.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 54.36
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

5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188659
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17252486) is 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is ACXKVVJCWKCDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O3S/c1-23-7-8-24-15-6-5-12(19)10-14(15)16(22)21-17(25)20-13-4-2-3-11(18)9-13/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22,25).
What are the key properties of 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 488.20 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17252486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).