2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide

C11H16N4OS — CID 107548161

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
SMILESC[C@@H]1CN(c2nccc(C(N)=S)n2)C[C@H](C)O1
InChIInChI=1S/C11H16N4OS/c1-7-5-15(6-8(2)16-7)11-13-4-3-9(14-11)10(12)17/h3-4,7-8H,5-6H2,1-2H3,(H2,12,17)/t7-,8+
InChIKeyODZFRQOHKPRGEE-OCAPTIKFSA-N
MW252.34 g/mol
LogP0.72
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide (PubChem CID 107548161) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
PubChem CID107548161
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
SMILESC[C@@H]1CN(c2nccc(C(N)=S)n2)C[C@H](C)O1
InChIInChI=1S/C11H16N4OS/c1-7-5-15(6-8(2)16-7)11-13-4-3-9(14-11)10(12)17/h3-4,7-8H,5-6H2,1-2H3,(H2,12,17)/t7-,8+
InChIKeyODZFRQOHKPRGEE-OCAPTIKFSA-N
XLogP0.72
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)pyrimidine-4-carbothioamide
CID 107546180
1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 114081983
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
CID 107546542
2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide
CID 107548124
2-(2,6-dimethylmorpholin-4-yl)pyridine-3-carbothioamide
CID 24693283
N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547961
(3R)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95137462
2,6-dimethyl-4-[4-(2-methylfuran-3-yl)pyrimidin-2-yl]morpholine
CID 67513642
2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidine-4-carbothioamide
CID 107546214
2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107546728
2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107547435

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide (CID 107548161) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide is C[C@@H]1CN(c2nccc(C(N)=S)n2)C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide?
The InChIKey is ODZFRQOHKPRGEE-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-7-5-15(6-8(2)16-7)11-13-4-3-9(14-11)10(12)17/h3-4,7-8H,5-6H2,1-2H3,(H2,12,17)/t7-,8+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).