2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide

C13H12FN3OS — CID 107548744

IUPAC2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Oc2cc(F)ccc2C)n1
InChIInChI=1S/C13H12FN3OS/c1-7-3-4-9(14)6-11(7)18-13-16-8(2)5-10(17-13)12(15)19/h3-6H,1-2H3,(H2,15,19)
InChIKeyUNEWQGVWIKCDFQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.66
Rot. Bonds3

About 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide

2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107548744) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide
PubChem CID107548744
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Oc2cc(F)ccc2C)n1
InChIInChI=1S/C13H12FN3OS/c1-7-3-4-9(14)6-11(7)18-13-16-8(2)5-10(17-13)12(15)19/h3-6H,1-2H3,(H2,15,19)
InChIKeyUNEWQGVWIKCDFQ-UHFFFAOYSA-N
XLogP2.66
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylphenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548555
2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548668
3-(5-fluoro-2-methylphenoxy)pyridine-2-carbothioamide
CID 102981785
2-(2,5-dimethylphenoxy)-6-methylpyrimidine-4-carboximidamide
CID 107550824
2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
CID 114264252
2-(5-fluoro-2-methylphenoxy)pyrimidine-4-carboxylic acid
CID 107555050
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
2-(2,5-dimethylpyrazol-3-yl)oxy-6-methylpyrimidine-4-carbothioamide
CID 107548691
2-(2,5-dimethylphenoxy)-5-fluorobenzenecarbothioamide
CID 63674918
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
6-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidine-4-carbothioamide
CID 107548608
4-(5-fluoro-2-methylphenoxy)-2,6-dimethylpyridine-3-carboximidamide
CID 102982075

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide (CID 107548744) is 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Oc2cc(F)ccc2C)n1.
What is the InChIKey of 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is UNEWQGVWIKCDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-7-3-4-9(14)6-11(7)18-13-16-8(2)5-10(17-13)12(15)19/h3-6H,1-2H3,(H2,15,19).
What are the key properties of 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide?
2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 277.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107548744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).