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

C12H14F2N2S — CID 114217017

IUPAC6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione
SMILESFC1(F)CCC(c2nc(=S)cc(C3CC3)[nH]2)C1
InChIInChI=1S/C12H14F2N2S/c13-12(14)4-3-8(6-12)11-15-9(7-1-2-7)5-10(17)16-11/h5,7-8H,1-4,6H2,(H,15,16,17)
InChIKeyLZAZXQSXKZMJRD-UHFFFAOYSA-N
MW256.32 g/mol
LogP3.92
Rot. Bonds2

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

6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione (PubChem CID 114217017) has the molecular formula C12H14F2N2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione
PubChem CID114217017
Molecular FormulaC12H14F2N2S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione
SMILESFC1(F)CCC(c2nc(=S)cc(C3CC3)[nH]2)C1
InChIInChI=1S/C12H14F2N2S/c13-12(14)4-3-8(6-12)11-15-9(7-1-2-7)5-10(17)16-11/h5,7-8H,1-4,6H2,(H,15,16,17)
InChIKeyLZAZXQSXKZMJRD-UHFFFAOYSA-N
XLogP3.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.92
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-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478363
6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478390
6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481297
6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481324
6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481848
6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481849
6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481857
5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839854
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839877
2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217011
2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 114217014

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione (CID 114217017) is 6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione is FC1(F)CCC(c2nc(=S)cc(C3CC3)[nH]2)C1.
What is the InChIKey of 6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione?
The InChIKey is LZAZXQSXKZMJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2S/c13-12(14)4-3-8(6-12)11-15-9(7-1-2-7)5-10(17)16-11/h5,7-8H,1-4,6H2,(H,15,16,17).
What are the key properties of 6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione has a molecular weight of 256.32 g/mol, XLogP of 3.92, 2 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-difluorocyclopentyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 114217017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).