(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane

C9H15N3OS — CID 153306286

IUPAC(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@@](C)(=O)c1cnc(C(C)(C)C)nc1
InChIInChI=1S/C9H15N3OS/c1-9(2,3)8-11-5-7(6-12-8)14(4,10)13/h5-6,10H,1-4H3/t14-/m0/s1
InChIKeyXFSHWTUBXOBJRI-AWEZNQCLSA-N
MW213.31 g/mol
LogP1.81
Rot. Bonds1

About (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane

(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane (PubChem CID 153306286) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane
PubChem CID153306286
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@@](C)(=O)c1cnc(C(C)(C)C)nc1
InChIInChI=1S/C9H15N3OS/c1-9(2,3)8-11-5-7(6-12-8)14(4,10)13/h5-6,10H,1-4H3/t14-/m0/s1
InChIKeyXFSHWTUBXOBJRI-AWEZNQCLSA-N
XLogP1.81
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane (CID 153306286) is (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane is [H]N=[S@@](C)(=O)c1cnc(C(C)(C)C)nc1.
What is the InChIKey of (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane?
The InChIKey is XFSHWTUBXOBJRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-9(2,3)8-11-5-7(6-12-8)14(4,10)13/h5-6,10H,1-4H3/t14-/m0/s1.
What are the key properties of (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane?
(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane has a molecular weight of 213.31 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 153306286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).