2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C13H18F2N2S — CID 114217011

IUPAC2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CCCC(F)(F)C2)[nH]1
InChIInChI=1S/C13H18F2N2S/c1-8(2)10-6-11(18)17-12(16-10)9-4-3-5-13(14,15)7-9/h6,8-9H,3-5,7H2,1-2H3,(H,16,17,18)
InChIKeyPVZNUKVFJRJCEK-UHFFFAOYSA-N
MW272.36 g/mol
LogP4.56
Rot. Bonds2

About 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 114217011) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID114217011
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CCCC(F)(F)C2)[nH]1
InChIInChI=1S/C13H18F2N2S/c1-8(2)10-6-11(18)17-12(16-10)9-4-3-5-13(14,15)7-9/h6,8-9H,3-5,7H2,1-2H3,(H,16,17,18)
InChIKeyPVZNUKVFJRJCEK-UHFFFAOYSA-N
XLogP4.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 54.56
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-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
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-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481857
6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839854
2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 114217014
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 114217016
6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione
CID 114217017
2-cyclopentyl-6-propyl-1H-pyrimidine-4-thione
CID 106475044
2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475050
2-(4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475055

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 114217011) is 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C2CCCC(F)(F)C2)[nH]1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is PVZNUKVFJRJCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-8(2)10-6-11(18)17-12(16-10)9-4-3-5-13(14,15)7-9/h6,8-9H,3-5,7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 272.36 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 114217011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).