6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

C10H11F3N2S — CID 106478390

IUPAC6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)4-3-8-14-7(6-1-2-6)5-9(16)15-8/h5-6H,1-4H2,(H,14,15,16)
InChIKeyOFHAZWQJVZHEBP-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.51
Rot. Bonds3

About 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (PubChem CID 106478390) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
PubChem CID106478390
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)4-3-8-14-7(6-1-2-6)5-9(16)15-8/h5-6H,1-4H2,(H,14,15,16)
InChIKeyOFHAZWQJVZHEBP-UHFFFAOYSA-N
XLogP3.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.51
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

2-Cyclopropyl-6-(trifluoromethyl)pyrimidine-4-thiol
CID 83399479
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-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
6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478363
6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106478383
5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480282
5-bromo-6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480309

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (CID 106478390) is 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is FC(F)(F)CCc1nc(=S)cc(C2CC2)[nH]1.
What is the InChIKey of 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The InChIKey is OFHAZWQJVZHEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c11-10(12,13)4-3-8-14-7(6-1-2-6)5-9(16)15-8/h5-6H,1-4H2,(H,14,15,16).
What are the key properties of 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione has a molecular weight of 248.27 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).