2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide

C12H17N3OS — CID 106201703

IUPAC2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(OCCC2CCC2)n1
InChIInChI=1S/C12H17N3OS/c1-8-7-10(11(13)17)15-12(14-8)16-6-5-9-3-2-4-9/h7,9H,2-6H2,1H3,(H2,13,17)
InChIKeySTJYRWWJADQXKW-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.99
Rot. Bonds5

About 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide

2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide (PubChem CID 106201703) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide
PubChem CID106201703
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(OCCC2CCC2)n1
InChIInChI=1S/C12H17N3OS/c1-8-7-10(11(13)17)15-12(14-8)16-6-5-9-3-2-4-9/h7,9H,2-6H2,1H3,(H2,13,17)
InChIKeySTJYRWWJADQXKW-UHFFFAOYSA-N
XLogP1.99
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.99
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-cyclopropylethoxy)-6-methylpyrimidin-4-yl]methanamine
CID 106199453
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546594
4-(2-cyclobutylethoxy)-6-methylpyrimidin-2-amine
CID 106207412
[2-(2-cyclobutylethoxy)-4,6-dimethyl-3-pyridinyl]methanamine
CID 106199510
2-[cyclobutylmethyl(ethyl)amino]-6-methylpyrimidine-4-carbothioamide
CID 107548268
6-methyl-2-(oxolan-3-yloxy)pyrimidine-4-carbothioamide
CID 107548634
2-(2-cyclobutylethoxy)-4,6-dimethylpyridine-3-carboximidamide
CID 106202063
2-chloro-4-(2-cyclobutylethoxy)-6-methylpyrimidine
CID 106201441
2-(2-cyclobutylethoxy)pyridine-4-carbothioamide
CID 106201698
6-methyl-2-(4-methylpentan-2-yloxy)pyrimidine-4-carbothioamide
CID 107548389
4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide
CID 106201734
5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 114157476

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide (CID 106201703) is 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(OCCC2CCC2)n1.
What is the InChIKey of 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is STJYRWWJADQXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-7-10(11(13)17)15-12(14-8)16-6-5-9-3-2-4-9/h7,9H,2-6H2,1H3,(H2,13,17).
What are the key properties of 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide?
2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 106201703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).