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

C12H12ClN3OS2 — CID 162396786

IUPAC(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane
SMILES[H]N=S(=O)(Cc1cc(Cl)nc(SC)n1)c1ccccc1
InChIInChI=1S/C12H12ClN3OS2/c1-18-12-15-9(7-11(13)16-12)8-19(14,17)10-5-3-2-4-6-10/h2-7,14H,8H2,1H3
InChIKeyMTEGXEXBOHRTSA-UHFFFAOYSA-N
MW313.84 g/mol
LogP3.46
Rot. Bonds4

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

(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane (PubChem CID 162396786) has the molecular formula C12H12ClN3OS2 and a molecular weight of 313.84 g/mol. Its IUPAC name is (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane
PubChem CID162396786
Molecular FormulaC12H12ClN3OS2
Molecular Weight313.84 g/mol
Exact Mass313.01
IUPAC Name(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane
SMILES[H]N=S(=O)(Cc1cc(Cl)nc(SC)n1)c1ccccc1
InChIInChI=1S/C12H12ClN3OS2/c1-18-12-15-9(7-11(13)16-12)8-19(14,17)10-5-3-2-4-6-10/h2-7,14H,8H2,1H3
InChIKeyMTEGXEXBOHRTSA-UHFFFAOYSA-N
XLogP3.46
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane?
The IUPAC name of (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane (CID 162396786) is (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane?
The canonical SMILES for (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane is [H]N=S(=O)(Cc1cc(Cl)nc(SC)n1)c1ccccc1.
What is the InChIKey of (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane?
The InChIKey is MTEGXEXBOHRTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS2/c1-18-12-15-9(7-11(13)16-12)8-19(14,17)10-5-3-2-4-6-10/h2-7,14H,8H2,1H3.
What are the key properties of (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane?
(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane has a molecular weight of 313.84 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 162396786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).