4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide

C8H9F2N3O2S — CID 171547875

IUPAC4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide
SMILESCNC(=S)c1c(OC)ncnc1OC(F)F
InChIInChI=1S/C8H9F2N3O2S/c1-11-7(16)4-5(14-2)12-3-13-6(4)15-8(9)10/h3,8H,1-2H3,(H,11,16)
InChIKeyKUFHREUZOJFUIG-UHFFFAOYSA-N
MW249.24 g/mol
LogP0.98
Rot. Bonds4

About 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide

4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide (PubChem CID 171547875) has the molecular formula C8H9F2N3O2S and a molecular weight of 249.24 g/mol. Its IUPAC name is 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide
PubChem CID171547875
Molecular FormulaC8H9F2N3O2S
Molecular Weight249.24 g/mol
Exact Mass249.04
IUPAC Name4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide
SMILESCNC(=S)c1c(OC)ncnc1OC(F)F
InChIInChI=1S/C8H9F2N3O2S/c1-11-7(16)4-5(14-2)12-3-13-6(4)15-8(9)10/h3,8H,1-2H3,(H,11,16)
InChIKeyKUFHREUZOJFUIG-UHFFFAOYSA-N
XLogP0.98
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide?
The IUPAC name of 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide (CID 171547875) is 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide?
The canonical SMILES for 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide is CNC(=S)c1c(OC)ncnc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide?
The InChIKey is KUFHREUZOJFUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2S/c1-11-7(16)4-5(14-2)12-3-13-6(4)15-8(9)10/h3,8H,1-2H3,(H,11,16).
What are the key properties of 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide?
4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide has a molecular weight of 249.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-6-methoxy-N-methylpyrimidine-5-carbothioamide is sourced from PubChem (CID 171547875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).