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

C12H18F2N2OS — CID 106475853

IUPAC6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C12H18F2N2OS/c1-12(2,3)8-6-11(18)16-10(15-8)4-5-17-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,18)
InChIKeyOBNIDRRJRRBXQM-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.26
Rot. Bonds5

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

6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106475853) has the molecular formula C12H18F2N2OS and a molecular weight of 276.35 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106475853
Molecular FormulaC12H18F2N2OS
Molecular Weight276.35 g/mol
Exact Mass276.11
IUPAC Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C12H18F2N2OS/c1-12(2,3)8-6-11(18)16-10(15-8)4-5-17-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,18)
InChIKeyOBNIDRRJRRBXQM-UHFFFAOYSA-N
XLogP3.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.26
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 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-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-ethyl-1H-pyrimidine-4-thione
CID 106476108
6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106475830
6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475839
6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106475877
6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475346
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 103150869
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136842459
6-tert-butyl-2-(1-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475976
2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
CID 106476023
2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid
CID 103150548
6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106475907

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106475853) is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CCOCC(F)F)[nH]1.
What is the InChIKey of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is OBNIDRRJRRBXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2OS/c1-12(2,3)8-6-11(18)16-10(15-8)4-5-17-7-9(13)14/h6,9H,4-5,7H2,1-3H3,(H,15,16,18).
What are the key properties of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 276.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).