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

C15H23F2N3O2S — CID 178017466

IUPACS-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane
SMILESCC.CC(=O)SC1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C13H17F2N3O2S.C2H6/c1-8(19)21-11-4-2-9(3-5-11)18-13-16-6-10(7-17-13)20-12(14)15;1-2/h6-7,9,11-12H,2-5H2,1H3,(H,16,17,18);1-2H3
InChIKeyMVEPCMWGCLHLAL-UHFFFAOYSA-N
MW347.43 g/mol
LogP4.11
Rot. Bonds5

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

S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane (PubChem CID 178017466) has the molecular formula C15H23F2N3O2S and a molecular weight of 347.43 g/mol. Its IUPAC name is S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane.

Molecular Properties

Compound NameS-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane
PubChem CID178017466
Molecular FormulaC15H23F2N3O2S
Molecular Weight347.43 g/mol
Exact Mass347.15
IUPAC NameS-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane
SMILESCC.CC(=O)SC1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C13H17F2N3O2S.C2H6/c1-8(19)21-11-4-2-9(3-5-11)18-13-16-6-10(7-17-13)20-12(14)15;1-2/h6-7,9,11-12H,2-5H2,1H3,(H,16,17,18);1-2H3
InChIKeyMVEPCMWGCLHLAL-UHFFFAOYSA-N
XLogP4.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.11
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;ethane?
The IUPAC name of S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane (CID 178017466) is S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane.
What is the SMILES notation for S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane?
The canonical SMILES for S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane is CC.CC(=O)SC1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane?
The InChIKey is MVEPCMWGCLHLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2S.C2H6/c1-8(19)21-11-4-2-9(3-5-11)18-13-16-6-10(7-17-13)20-12(14)15;1-2/h6-7,9,11-12H,2-5H2,1H3,(H,16,17,18);1-2H3.
What are the key properties of S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane?
S-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclohexyl] ethanethioate;ethane has a molecular weight of 347.43 g/mol, XLogP of 4.11, 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;ethane is sourced from PubChem (CID 178017466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).