2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide

C17H15BrN2O3S — CID 40562277

IUPAC2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NC[C@@H]1COc2ccccc2O1)c1ccccc1Br
InChIInChI=1S/C17H15BrN2O3S/c18-13-6-2-1-5-12(13)16(21)20-17(24)19-9-11-10-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H2,19,20,21,24)/t11-/m1/s1
InChIKeyBRBVSWUXBLDYJG-LLVKDONJSA-N
MW407.29 g/mol
LogP2.89
Rot. Bonds3

About 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide

2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide (PubChem CID 40562277) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide
PubChem CID40562277
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NC[C@@H]1COc2ccccc2O1)c1ccccc1Br
InChIInChI=1S/C17H15BrN2O3S/c18-13-6-2-1-5-12(13)16(21)20-17(24)19-9-11-10-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H2,19,20,21,24)/t11-/m1/s1
InChIKeyBRBVSWUXBLDYJG-LLVKDONJSA-N
XLogP2.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
2-(2-bromophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171240
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxybenzamide
CID 42908441
1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 55433827
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide (CID 40562277) is 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide is O=C(NC(=S)NC[C@@H]1COc2ccccc2O1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide?
The InChIKey is BRBVSWUXBLDYJG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c18-13-6-2-1-5-12(13)16(21)20-17(24)19-9-11-10-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H2,19,20,21,24)/t11-/m1/s1.
What are the key properties of 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide?
2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide has a molecular weight of 407.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 40562277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).