6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

C12H16F4N2OS — CID 106481368

IUPAC6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(COCC(F)(F)C(F)F)[nH]1
InChIInChI=1S/C12H16F4N2OS/c1-7(2)3-8-4-10(20)18-9(17-8)5-19-6-12(15,16)11(13)14/h4,7,11H,3,5-6H2,1-2H3,(H,17,18,20)
InChIKeyKVGRVZYAEDCNJE-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.75
Rot. Bonds7

About 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106481368) has the molecular formula C12H16F4N2OS and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106481368
Molecular FormulaC12H16F4N2OS
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(COCC(F)(F)C(F)F)[nH]1
InChIInChI=1S/C12H16F4N2OS/c1-7(2)3-8-4-10(20)18-9(17-8)5-19-6-12(15,16)11(13)14/h4,7,11H,3,5-6H2,1-2H3,(H,17,18,20)
InChIKeyKVGRVZYAEDCNJE-UHFFFAOYSA-N
XLogP3.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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-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-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475904
6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475944
6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476193
5-ethyl-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476929
5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476964
6-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106477932

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (CID 106481368) is 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(COCC(F)(F)C(F)F)[nH]1.
What is the InChIKey of 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is KVGRVZYAEDCNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2OS/c1-7(2)3-8-4-10(20)18-9(17-8)5-19-6-12(15,16)11(13)14/h4,7,11H,3,5-6H2,1-2H3,(H,17,18,20).
What are the key properties of 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 312.33 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).