2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C13H18F2N2S — CID 114217015

IUPAC2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCC(F)(F)C2)nc(=S)c1C(C)C
InChIInChI=1S/C13H18F2N2S/c1-7(2)10-8(3)16-11(17-12(10)18)9-4-5-13(14,15)6-9/h7,9H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyJIFCZRGASLVCLI-UHFFFAOYSA-N
MW272.36 g/mol
LogP4.47
Rot. Bonds2

About 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 114217015) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID114217015
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCC(F)(F)C2)nc(=S)c1C(C)C
InChIInChI=1S/C13H18F2N2S/c1-7(2)10-8(3)16-11(17-12(10)18)9-4-5-13(14,15)6-9/h7,9H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyJIFCZRGASLVCLI-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 114217015) is 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCC(F)(F)C2)nc(=S)c1C(C)C.
What is the InChIKey of 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is JIFCZRGASLVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-7(2)10-8(3)16-11(17-12(10)18)9-4-5-13(14,15)6-9/h7,9H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 272.36 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 114217015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).