S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate

C13H17F2N3O2S — CID 178017452

IUPACS-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate
SMILESCC(=O)SC1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C13H17F2N3O2S/c1-8(19)21-11-4-2-9(3-5-11)18-13-16-6-10(7-17-13)20-12(14)15/h6-7,9,11-12H,2-5H2,1H3,(H,16,17,18)
InChIKeyLRJWJBQAGNLHJJ-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.08
Rot. Bonds5

About S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate

S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate (PubChem CID 178017452) has the molecular formula C13H17F2N3O2S and a molecular weight of 317.36 g/mol. Its IUPAC name is S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate
PubChem CID178017452
Molecular FormulaC13H17F2N3O2S
Molecular Weight317.36 g/mol
Exact Mass317.10
IUPAC NameS-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate
SMILESCC(=O)SC1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C13H17F2N3O2S/c1-8(19)21-11-4-2-9(3-5-11)18-13-16-6-10(7-17-13)20-12(14)15/h6-7,9,11-12H,2-5H2,1H3,(H,16,17,18)
InChIKeyLRJWJBQAGNLHJJ-UHFFFAOYSA-N
XLogP3.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate?
The IUPAC name of S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate (CID 178017452) is S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate.
What is the SMILES notation for S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate?
The canonical SMILES for S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate is CC(=O)SC1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate?
The InChIKey is LRJWJBQAGNLHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2S/c1-8(19)21-11-4-2-9(3-5-11)18-13-16-6-10(7-17-13)20-12(14)15/h6-7,9,11-12H,2-5H2,1H3,(H,16,17,18).
What are the key properties of S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate?
S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate has a molecular weight of 317.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate is sourced from PubChem (CID 178017452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).