2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

C13H18F2N2S — CID 114217016

IUPAC2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CCCC(F)(F)C2)nc(=S)c1C
InChIInChI=1S/C13H18F2N2S/c1-3-10-8(2)12(18)17-11(16-10)9-5-4-6-13(14,15)7-9/h9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyXOJANORRQPYPTL-UHFFFAOYSA-N
MW272.36 g/mol
LogP4.30
Rot. Bonds2

About 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 114217016) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID114217016
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CCCC(F)(F)C2)nc(=S)c1C
InChIInChI=1S/C13H18F2N2S/c1-3-10-8(2)12(18)17-11(16-10)9-5-4-6-13(14,15)7-9/h9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyXOJANORRQPYPTL-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
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-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477133
6-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477861
6-methyl-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839304
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
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
2-cyclohexyl-6-propyl-1H-pyrimidine-4-thione
CID 106475149
2-(4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475306
2-cyclohexyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475407
6-tert-butyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475808
6-tert-butyl-2-cyclohexyl-1H-pyrimidine-4-thione
CID 106475906

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 114217016) is 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(C2CCCC(F)(F)C2)nc(=S)c1C.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is XOJANORRQPYPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-3-10-8(2)12(18)17-11(16-10)9-5-4-6-13(14,15)7-9/h9H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 272.36 g/mol, XLogP of 4.30, 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-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 114217016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).