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

C10H13F3N2S — CID 106481297

IUPAC6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CC(F)(F)F)[nH]1
InChIInChI=1S/C10H13F3N2S/c1-6(2)3-7-4-9(16)15-8(14-7)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyFKJHLMZRNOEZFU-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.44
Rot. Bonds3

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

6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (PubChem CID 106481297) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
PubChem CID106481297
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC Name6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CC(F)(F)F)[nH]1
InChIInChI=1S/C10H13F3N2S/c1-6(2)3-7-4-9(16)15-8(14-7)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyFKJHLMZRNOEZFU-UHFFFAOYSA-N
XLogP3.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475072
6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475097
6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475328
6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475833
6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476083
6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476114
5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476847
5-ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476876
6-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477861
6-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478111

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (CID 106481297) is 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(CC(F)(F)F)[nH]1.
What is the InChIKey of 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The InChIKey is FKJHLMZRNOEZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2S/c1-6(2)3-7-4-9(16)15-8(14-7)5-10(11,12)13/h4,6H,3,5H2,1-2H3,(H,14,15,16).
What are the key properties of 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione has a molecular weight of 250.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).