2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C12H18F2N2OS — CID 106481317

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C12H18F2N2OS/c1-8(2)5-9-6-12(18)16-11(15-9)3-4-17-7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H,15,16,18)
InChIKeyWWJRMKHYXATOLC-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.16
Rot. Bonds7

About 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481317) has the molecular formula C12H18F2N2OS and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481317
Molecular FormulaC12H18F2N2OS
Molecular Weight276.35 g/mol
Exact Mass276.11
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C12H18F2N2OS/c1-8(2)5-9-6-12(18)16-11(15-9)3-4-17-7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H,15,16,18)
InChIKeyWWJRMKHYXATOLC-UHFFFAOYSA-N
XLogP3.16
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475092
6-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475146
6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475184
6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475346
6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475404
6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475437
6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475605
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475606
6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475852
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
6-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476107
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476108

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481317) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(CCOCC(F)F)[nH]1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is WWJRMKHYXATOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2OS/c1-8(2)5-9-6-12(18)16-11(15-9)3-4-17-7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 276.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).