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

C17H16Br2N2O3S — CID 17252485

IUPAC3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(Br)c2)cc1Br
InChIInChI=1S/C17H16Br2N2O3S/c1-23-7-8-24-15-6-5-11(9-14(15)19)16(22)21-17(25)20-13-4-2-3-12(18)10-13/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22,25)
InChIKeyITNPHUYGWDDLBE-UHFFFAOYSA-N
MW488.20 g/mol
LogP4.36
Rot. Bonds6

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

3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17252485) has the molecular formula C17H16Br2N2O3S and a molecular weight of 488.20 g/mol. Its IUPAC name is 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17252485
Molecular FormulaC17H16Br2N2O3S
Molecular Weight488.20 g/mol
Exact Mass485.92
IUPAC Name3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(Br)c2)cc1Br
InChIInChI=1S/C17H16Br2N2O3S/c1-23-7-8-24-15-6-5-11(9-14(15)19)16(22)21-17(25)20-13-4-2-3-12(18)10-13/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22,25)
InChIKeyITNPHUYGWDDLBE-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

3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17252485) is 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2cccc(Br)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is ITNPHUYGWDDLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O3S/c1-23-7-8-24-15-6-5-11(9-14(15)19)16(22)21-17(25)20-13-4-2-3-12(18)10-13/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22,25).
What are the key properties of 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(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 3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17252485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).