6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

C9H11F3N2OS — CID 106475605

IUPAC6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2OS/c1-6-4-8(16)14-7(13-6)2-3-15-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14,16)
InChIKeyBOZJEVJXZFWIIK-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.57
Rot. Bonds4

About 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106475605) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106475605
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2OS/c1-6-4-8(16)14-7(13-6)2-3-15-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14,16)
InChIKeyBOZJEVJXZFWIIK-UHFFFAOYSA-N
XLogP2.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.57
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'}

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475092
6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475346
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475606
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475693
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
6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476193
5,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476630
2-[2-(2,2-difluoroethoxy)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476631

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106475605) is 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is Cc1cc(=S)nc(CCOCC(F)(F)F)[nH]1.
What is the InChIKey of 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is BOZJEVJXZFWIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-6-4-8(16)14-7(13-6)2-3-15-5-9(10,11)12/h4H,2-3,5H2,1H3,(H,13,14,16).
What are the key properties of 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 252.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).