ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate

C8H12N4OS — CID 130008616

IUPACethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate
SMILESCCO/C(C)=N/c1cnc(=S)[nH]c1N
InChIInChI=1S/C8H12N4OS/c1-3-13-5(2)11-6-4-10-8(14)12-7(6)9/h4H,3H2,1-2H3,(H3,9,10,12,14)/b11-5+
InChIKeyZCDDEFCSIXREPX-VZUCSPMQSA-N
MW212.28 g/mol
LogP1.81
Rot. Bonds2

About ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate

ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate (PubChem CID 130008616) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate.

Molecular Properties

Compound Nameethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate
PubChem CID130008616
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Nameethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate
SMILESCCO/C(C)=N/c1cnc(=S)[nH]c1N
InChIInChI=1S/C8H12N4OS/c1-3-13-5(2)11-6-4-10-8(14)12-7(6)9/h4H,3H2,1-2H3,(H3,9,10,12,14)/b11-5+
InChIKeyZCDDEFCSIXREPX-VZUCSPMQSA-N
XLogP1.81
TPSA76.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate?
The IUPAC name of ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate (CID 130008616) is ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate.
What is the SMILES notation for ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate?
The canonical SMILES for ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate is CCO/C(C)=N/c1cnc(=S)[nH]c1N.
What is the InChIKey of ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate?
The InChIKey is ZCDDEFCSIXREPX-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-3-13-5(2)11-6-4-10-8(14)12-7(6)9/h4H,3H2,1-2H3,(H3,9,10,12,14)/b11-5+.
What are the key properties of ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate?
ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate has a molecular weight of 212.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-amino-2-sulfanylidene-1H-pyrimidin-5-yl)ethanimidate is sourced from PubChem (CID 130008616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).