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

C15H13N3O4S — CID 17099465

IUPACN-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ncccc1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O4S/c19-10-2-1-5-16-13(10)17-15(23)18-14(20)9-3-4-11-12(8-9)22-7-6-21-11/h1-5,8,19H,6-7H2,(H2,16,17,18,20,23)
InChIKeyAWHCXEDPASAJCZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.69
Rot. Bonds2

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

N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 17099465) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID17099465
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ncccc1O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O4S/c19-10-2-1-5-16-13(10)17-15(23)18-14(20)9-3-4-11-12(8-9)22-7-6-21-11/h1-5,8,19H,6-7H2,(H2,16,17,18,20,23)
InChIKeyAWHCXEDPASAJCZ-UHFFFAOYSA-N
XLogP1.69
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 17099465) is N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1ncccc1O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is AWHCXEDPASAJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-10-2-1-5-16-13(10)17-15(23)18-14(20)9-3-4-11-12(8-9)22-7-6-21-11/h1-5,8,19H,6-7H2,(H2,16,17,18,20,23).
What are the key properties of N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 17099465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).