6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide

C13H9F2N3O2S — CID 64587644

IUPAC6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C13H9F2N3O2S/c14-13(15)19-9-5-4-7(6-10(9)20-13)17-11-3-1-2-8(18-11)12(16)21/h1-6H,(H2,16,21)(H,17,18)
InChIKeyBRCAKUMDMGOSIG-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.78
Rot. Bonds3

About 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide

6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide (PubChem CID 64587644) has the molecular formula C13H9F2N3O2S and a molecular weight of 309.30 g/mol. Its IUPAC name is 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide
PubChem CID64587644
Molecular FormulaC13H9F2N3O2S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C13H9F2N3O2S/c14-13(15)19-9-5-4-7(6-10(9)20-13)17-11-3-1-2-8(18-11)12(16)21/h1-6H,(H2,16,21)(H,17,18)
InChIKeyBRCAKUMDMGOSIG-UHFFFAOYSA-N
XLogP2.78
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide (CID 64587644) is 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide is NC(=S)c1cccc(Nc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide?
The InChIKey is BRCAKUMDMGOSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2S/c14-13(15)19-9-5-4-7(6-10(9)20-13)17-11-3-1-2-8(18-11)12(16)21/h1-6H,(H2,16,21)(H,17,18).
What are the key properties of 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide?
6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide has a molecular weight of 309.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide is sourced from PubChem (CID 64587644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).