3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline

C11H9F2N3S — CID 63734307

IUPAC3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline
SMILESNc1ccc(Sc2ncccn2)c(C(F)F)c1
InChIInChI=1S/C11H9F2N3S/c12-10(13)8-6-7(14)2-3-9(8)17-11-15-4-1-5-16-11/h1-6,10H,14H2
InChIKeyJEJGTEVEEFSTIV-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.15
Rot. Bonds3

About 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline

3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline (PubChem CID 63734307) has the molecular formula C11H9F2N3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline
PubChem CID63734307
Molecular FormulaC11H9F2N3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline
SMILESNc1ccc(Sc2ncccn2)c(C(F)F)c1
InChIInChI=1S/C11H9F2N3S/c12-10(13)8-6-7(14)2-3-9(8)17-11-15-4-1-5-16-11/h1-6,10H,14H2
InChIKeyJEJGTEVEEFSTIV-UHFFFAOYSA-N
XLogP3.15
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline?
The IUPAC name of 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline (CID 63734307) is 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline.
What is the SMILES notation for 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline?
The canonical SMILES for 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline is Nc1ccc(Sc2ncccn2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline?
The InChIKey is JEJGTEVEEFSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3S/c12-10(13)8-6-7(14)2-3-9(8)17-11-15-4-1-5-16-11/h1-6,10H,14H2.
What are the key properties of 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline?
3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline has a molecular weight of 253.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline is sourced from PubChem (CID 63734307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).