N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H13FN2O3S — CID 823966

IUPACN-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13FN2O3S/c17-11-2-4-12(5-3-11)18-16(23)19-15(20)10-1-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H2,18,19,20,23)
InChIKeyYGFFRSMVZBWZAC-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.72
Rot. Bonds2

About N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 823966) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID823966
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC NameN-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13FN2O3S/c17-11-2-4-12(5-3-11)18-16(23)19-15(20)10-1-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H2,18,19,20,23)
InChIKeyYGFFRSMVZBWZAC-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 823966) is N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YGFFRSMVZBWZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-11-2-4-12(5-3-11)18-16(23)19-15(20)10-1-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H2,18,19,20,23).
What are the key properties of N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide 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-[(4-fluorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 823966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).