N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide

C16H13FN2O3S — CID 888685

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1F
InChIInChI=1S/C16H13FN2O3S/c17-12-4-2-1-3-11(12)15(20)19-16(23)18-10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H2,18,19,20,23)
InChIKeyANPBQRLTTXYNDB-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.72
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide (PubChem CID 888685) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
PubChem CID888685
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1F
InChIInChI=1S/C16H13FN2O3S/c17-12-4-2-1-3-11(12)15(20)19-16(23)18-10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H2,18,19,20,23)
InChIKeyANPBQRLTTXYNDB-UHFFFAOYSA-N
XLogP2.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.72
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

N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-difluorobenzamide
CID 2810385
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
2-fluoro-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 17091797
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
2-fluoro-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 833904
2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1298874
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
CID 30501354
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorobenzoyl)benzamide
CID 36653806

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide (CID 888685) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide is O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide?
The InChIKey is ANPBQRLTTXYNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-12-4-2-1-3-11(12)15(20)19-16(23)18-10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H2,18,19,20,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide has a molecular weight of 332.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide is sourced from PubChem (CID 888685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).