2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial

C9H11F2N3S — CID 163872289

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial
SMILESCc1cc(C)nc(CNC(F)(F)C=S)n1
InChIInChI=1S/C9H11F2N3S/c1-6-3-7(2)14-8(13-6)4-12-9(10,11)5-15/h3,5,12H,4H2,1-2H3
InChIKeyPLWJRHVTMWNHCV-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.78
Rot. Bonds4

About 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial

2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial (PubChem CID 163872289) has the molecular formula C9H11F2N3S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial
PubChem CID163872289
Molecular FormulaC9H11F2N3S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial
SMILESCc1cc(C)nc(CNC(F)(F)C=S)n1
InChIInChI=1S/C9H11F2N3S/c1-6-3-7(2)14-8(13-6)4-12-9(10,11)5-15/h3,5,12H,4H2,1-2H3
InChIKeyPLWJRHVTMWNHCV-UHFFFAOYSA-N
XLogP1.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial (CID 163872289) is 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial is Cc1cc(C)nc(CNC(F)(F)C=S)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial?
The InChIKey is PLWJRHVTMWNHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3S/c1-6-3-7(2)14-8(13-6)4-12-9(10,11)5-15/h3,5,12H,4H2,1-2H3.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial?
2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial has a molecular weight of 231.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)methylamino]-2,2-difluoroethanethial is sourced from PubChem (CID 163872289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).