ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate

C7H9N3O2S — CID 7308413

IUPACethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C=NC(=S)N=C1N
InChIInChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3-4H,2H2,1H3,(H2,8,10,13)/t4-/m0/s1
InChIKeyZAAQVOIXKWHSKF-BYPYZUCNSA-N
MW199.23 g/mol
LogP-0.11
Rot. Bonds2

About ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate

ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate (PubChem CID 7308413) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate
PubChem CID7308413
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Nameethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C=NC(=S)N=C1N
InChIInChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3-4H,2H2,1H3,(H2,8,10,13)/t4-/m0/s1
InChIKeyZAAQVOIXKWHSKF-BYPYZUCNSA-N
XLogP-0.11
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-0.11
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

Ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate
CID 123631312
Ethyl 4-amino-2-thioxo-2,5-dihydropyrimidine-5-carboxylate
CID 4355278
ethyl (5R)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate
CID 7308412
ethyl 4-amino-2-oxo-5H-pyrimidine-5-carboxylate
CID 77354906

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate (CID 7308413) is ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C=NC(=S)N=C1N.
What is the InChIKey of ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate?
The InChIKey is ZAAQVOIXKWHSKF-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3-4H,2H2,1H3,(H2,8,10,13)/t4-/m0/s1.
What are the key properties of ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate?
ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate has a molecular weight of 199.23 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-4-amino-2-sulfanylidene-5H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7308413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).