2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide

C11H16N4S2 — CID 107548124

IUPAC2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide
SMILESCCC1CN(c2nccc(C(N)=S)n2)CCS1
InChIInChI=1S/C11H16N4S2/c1-2-8-7-15(5-6-17-8)11-13-4-3-9(14-11)10(12)16/h3-4,8H,2,5-7H2,1H3,(H2,12,16)
InChIKeyNZSLXQASXLITQI-UHFFFAOYSA-N
MW268.41 g/mol
LogP1.44
Rot. Bonds3

About 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide

2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide (PubChem CID 107548124) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide
PubChem CID107548124
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide
SMILESCCC1CN(c2nccc(C(N)=S)n2)CCS1
InChIInChI=1S/C11H16N4S2/c1-2-8-7-15(5-6-17-8)11-13-4-3-9(14-11)10(12)16/h3-4,8H,2,5-7H2,1H3,(H2,12,16)
InChIKeyNZSLXQASXLITQI-UHFFFAOYSA-N
XLogP1.44
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 51.44
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
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
CID 107548161
1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 114081983
2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
CID 107546542
2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107546728
[2-(2-methylthiomorpholin-4-yl)pyrimidin-4-yl]methanamine
CID 107542244
2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide
CID 107547470
4-[5-(bromomethyl)pyrimidin-2-yl]-2-ethylthiomorpholine
CID 107085267
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547961
4-[4-(2-ethylthiomorpholin-4-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 110189391
2-(2-ethylimidazol-1-yl)pyrimidine-4-carbothioamide
CID 107548310

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide (CID 107548124) is 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide is CCC1CN(c2nccc(C(N)=S)n2)CCS1.
What is the InChIKey of 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide?
The InChIKey is NZSLXQASXLITQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-2-8-7-15(5-6-17-8)11-13-4-3-9(14-11)10(12)16/h3-4,8H,2,5-7H2,1H3,(H2,12,16).
What are the key properties of 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide?
2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide has a molecular weight of 268.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).