2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide

C12H16N4S — CID 107546997

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2CC3CCC2C3)n1
InChIInChI=1S/C12H16N4S/c1-7-4-10(11(13)17)15-12(14-7)16-6-8-2-3-9(16)5-8/h4,8-9H,2-3,5-6H2,1H3,(H2,13,17)
InChIKeyWQDIYKPFYZBLMY-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.41
Rot. Bonds2

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide

2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546997) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide
PubChem CID107546997
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2CC3CCC2C3)n1
InChIInChI=1S/C12H16N4S/c1-7-4-10(11(13)17)15-12(14-7)16-6-8-2-3-9(16)5-8/h4,8-9H,2-3,5-6H2,1H3,(H2,13,17)
InChIKeyWQDIYKPFYZBLMY-UHFFFAOYSA-N
XLogP1.41
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.41
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
CID 107547681
2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546727
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547264
6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
CID 107547883
2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
CID 107546692
2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547028
6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide
CID 107547818
6-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylpyrimidin-4-amine
CID 80805296
2-(2,4-dimethylpiperidin-1-yl)-6-methylpyrimidine-4-carboximidamide
CID 107550425
2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidin-5-amine
CID 166062500

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide (CID 107546997) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(N2CC3CCC2C3)n1.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is WQDIYKPFYZBLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-7-4-10(11(13)17)15-12(14-7)16-6-8-2-3-9(16)5-8/h4,8-9H,2-3,5-6H2,1H3,(H2,13,17).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 248.35 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).