(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane

C13H14ClN3OS2 — CID 162396784

IUPAC(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane
SMILESCN=S(=O)(Cc1cc(Cl)nc(SC)n1)c1ccccc1
InChIInChI=1S/C13H14ClN3OS2/c1-15-20(18,11-6-4-3-5-7-11)9-10-8-12(14)17-13(16-10)19-2/h3-8H,9H2,1-2H3
InChIKeyUOQGNVJPQMFGKF-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.51
Rot. Bonds4

About (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane

(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane (PubChem CID 162396784) has the molecular formula C13H14ClN3OS2 and a molecular weight of 327.86 g/mol. Its IUPAC name is (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane
PubChem CID162396784
Molecular FormulaC13H14ClN3OS2
Molecular Weight327.86 g/mol
Exact Mass327.03
IUPAC Name(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane
SMILESCN=S(=O)(Cc1cc(Cl)nc(SC)n1)c1ccccc1
InChIInChI=1S/C13H14ClN3OS2/c1-15-20(18,11-6-4-3-5-7-11)9-10-8-12(14)17-13(16-10)19-2/h3-8H,9H2,1-2H3
InChIKeyUOQGNVJPQMFGKF-UHFFFAOYSA-N
XLogP3.51
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane?
The IUPAC name of (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane (CID 162396784) is (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane?
The canonical SMILES for (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane is CN=S(=O)(Cc1cc(Cl)nc(SC)n1)c1ccccc1.
What is the InChIKey of (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane?
The InChIKey is UOQGNVJPQMFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS2/c1-15-20(18,11-6-4-3-5-7-11)9-10-8-12(14)17-13(16-10)19-2/h3-8H,9H2,1-2H3.
What are the key properties of (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane?
(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane has a molecular weight of 327.86 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 162396784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).