ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate

C13H18N4OS2 — CID 141278932

IUPACethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate
SMILESCCCCSc1nc(N=COCC)c(C#N)c(SC)n1
InChIInChI=1S/C13H18N4OS2/c1-4-6-7-20-13-16-11(15-9-18-5-2)10(8-14)12(17-13)19-3/h9H,4-7H2,1-3H3
InChIKeyWGWDBNYYUFVSCL-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.66
Rot. Bonds8

About ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate

ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate (PubChem CID 141278932) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate.

Molecular Properties

Compound Nameethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate
PubChem CID141278932
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC Nameethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate
SMILESCCCCSc1nc(N=COCC)c(C#N)c(SC)n1
InChIInChI=1S/C13H18N4OS2/c1-4-6-7-20-13-16-11(15-9-18-5-2)10(8-14)12(17-13)19-3/h9H,4-7H2,1-3H3
InChIKeyWGWDBNYYUFVSCL-UHFFFAOYSA-N
XLogP3.66
TPSA71.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate?
The IUPAC name of ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate (CID 141278932) is ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate.
What is the SMILES notation for ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate?
The canonical SMILES for ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate is CCCCSc1nc(N=COCC)c(C#N)c(SC)n1.
What is the InChIKey of ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate?
The InChIKey is WGWDBNYYUFVSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-4-6-7-20-13-16-11(15-9-18-5-2)10(8-14)12(17-13)19-3/h9H,4-7H2,1-3H3.
What are the key properties of ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate?
ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate has a molecular weight of 310.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-butylsulfanyl-5-cyano-6-methylsulfanylpyrimidin-4-yl)methanimidate is sourced from PubChem (CID 141278932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).