6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide

C12H16N4OS — CID 107547681

IUPAC6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C12H16N4OS/c1-7-4-10(11(13)18)15-12(14-7)16-5-8-2-3-9(6-16)17-8/h4,8-9H,2-3,5-6H2,1H3,(H2,13,18)
InChIKeyYQHZZQTZGVLKQR-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.79
Rot. Bonds2

About 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide

6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide (PubChem CID 107547681) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
PubChem CID107547681
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C12H16N4OS/c1-7-4-10(11(13)18)15-12(14-7)16-5-8-2-3-9(6-16)17-8/h4,8-9H,2-3,5-6H2,1H3,(H2,13,18)
InChIKeyYQHZZQTZGVLKQR-UHFFFAOYSA-N
XLogP0.79
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547264
2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547028
2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546997
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-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
CID 107547883
N'-hydroxy-2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-4-carboximidamide
CID 137013603
2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546727
2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547072
2-(3,4-dihydroxypyrrolidin-1-yl)-6-methylpyrimidine-4-carboximidamide
CID 107550744
[2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine
CID 118580133

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide (CID 107547681) is 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(N2CC3CCC(C2)O3)n1.
What is the InChIKey of 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide?
The InChIKey is YQHZZQTZGVLKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-7-4-10(11(13)18)15-12(14-7)16-5-8-2-3-9(6-16)17-8/h4,8-9H,2-3,5-6H2,1H3,(H2,13,18).
What are the key properties of 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide?
6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).