6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide

C12H19N3OS — CID 107548389

IUPAC6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(OC(C)CC(C)C)n1
InChIInChI=1S/C12H19N3OS/c1-7(2)5-9(4)16-12-14-8(3)6-10(15-12)11(13)17/h6-7,9H,5H2,1-4H3,(H2,13,17)
InChIKeyWYEVVDPAINDFMX-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.23
Rot. Bonds5

About 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide

6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide (PubChem CID 107548389) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide
PubChem CID107548389
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(OC(C)CC(C)C)n1
InChIInChI=1S/C12H19N3OS/c1-7(2)5-9(4)16-12-14-8(3)6-10(15-12)11(13)17/h6-7,9H,5H2,1-4H3,(H2,13,17)
InChIKeyWYEVVDPAINDFMX-UHFFFAOYSA-N
XLogP2.23
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.23
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

6-methyl-2-pentan-2-yloxypyrimidine-4-carboximidamide
CID 107551256
2-(2-ethylphenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548555
2-(2,5-dimethylpyrazol-3-yl)oxy-6-methylpyrimidine-4-carbothioamide
CID 107548691
2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-propan-2-ylamino]acetamide
CID 107547034
6-methyl-2-propan-2-yloxypyrimidine-4-carboxylic acid
CID 55269383
N'-hydroxy-2,6-dimethyl-4-(4-methylpentan-2-yloxy)pyridine-3-carboximidamide
CID 81054526
2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide
CID 106201703
2-(5-fluoro-2-methylphenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548744
6-methyl-2-(3-methylbutan-2-yloxy)pyrimidine-4-carboxylic acid
CID 107554981
3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide
CID 62684466
6-methyl-2-(5-methyl-2-propan-2-ylcyclohexyl)oxypyrimidine-4-carbothioamide
CID 107548365
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide (CID 107548389) is 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(OC(C)CC(C)C)n1.
What is the InChIKey of 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide?
The InChIKey is WYEVVDPAINDFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-7(2)5-9(4)16-12-14-8(3)6-10(15-12)11(13)17/h6-7,9H,5H2,1-4H3,(H2,13,17).
What are the key properties of 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide?
6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).