S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate

C12H18N4O2S — CID 143330598

IUPACS-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate
SMILESCCSC(=O)c1cnc(N2CCOC(CN)C2)nc1
InChIInChI=1S/C12H18N4O2S/c1-2-19-11(17)9-6-14-12(15-7-9)16-3-4-18-10(5-13)8-16/h6-7,10H,2-5,8,13H2,1H3
InChIKeyQHAWOBCPCLEVOX-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.53
Rot. Bonds4

About S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate

S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate (PubChem CID 143330598) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate.

Molecular Properties

Compound NameS-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate
PubChem CID143330598
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC NameS-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate
SMILESCCSC(=O)c1cnc(N2CCOC(CN)C2)nc1
InChIInChI=1S/C12H18N4O2S/c1-2-19-11(17)9-6-14-12(15-7-9)16-3-4-18-10(5-13)8-16/h6-7,10H,2-5,8,13H2,1H3
InChIKeyQHAWOBCPCLEVOX-UHFFFAOYSA-N
XLogP0.53
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate 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

[4-[5-(2-methylpropyl)pyrimidin-2-yl]morpholin-2-yl]methanamine
CID 116976328
2-(2-ethylmorpholin-4-yl)pyrimidin-5-amine
CID 61147387
ethyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]morpholin-4-yl]pyrimidine-5-carboxylate
CID 159817251
[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]morpholin-2-yl]methanamine
CID 116976332
2-ethyl-4-(5-iodopyrimidin-2-yl)morpholine
CID 104840022
2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-ol
CID 170608983
2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-ol
CID 170608695
[4-(5-fluoropyrimidin-2-yl)morpholin-2-yl]methanol
CID 115750247
2-[2-(aminomethyl)morpholin-4-yl]pyridine-4-carboxamide
CID 114399474
4-[2-(aminomethyl)morpholin-4-yl]-2,6-dimethylpyridine-3-carboxamide
CID 114399300
[4-(4-methyl-6-propoxypyrimidin-2-yl)morpholin-2-yl]methanamine
CID 112634676
[(2S)-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]methanamine
CID 125436137

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate?
The IUPAC name of S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate (CID 143330598) is S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate.
What is the SMILES notation for S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate?
The canonical SMILES for S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate is CCSC(=O)c1cnc(N2CCOC(CN)C2)nc1.
What is the InChIKey of S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate?
The InChIKey is QHAWOBCPCLEVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-2-19-11(17)9-6-14-12(15-7-9)16-3-4-18-10(5-13)8-16/h6-7,10H,2-5,8,13H2,1H3.
What are the key properties of S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate?
S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate has a molecular weight of 282.37 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[2-(aminomethyl)morpholin-4-yl]pyrimidine-5-carbothioate is sourced from PubChem (CID 143330598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).