(2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane

C9H15N3OS — CID 153306316

IUPAC(2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@](C)(=O)c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C9H15N3OS/c1-9(2,3)8-11-6-5-7(12-8)14(4,10)13/h5-6,10H,1-4H3/t14-/m1/s1
InChIKeyGDBZEVUPUMSALG-CQSZACIVSA-N
MW213.31 g/mol
LogP1.81
Rot. Bonds1

About (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane

(2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane (PubChem CID 153306316) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane
PubChem CID153306316
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name(2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@](C)(=O)c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C9H15N3OS/c1-9(2,3)8-11-6-5-7(12-8)14(4,10)13/h5-6,10H,1-4H3/t14-/m1/s1
InChIKeyGDBZEVUPUMSALG-CQSZACIVSA-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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Related Compounds

(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-λ6-sulfane
CID 153306286
2-tert-butyl-4-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 133333986
(4-bromo-2-pyridinyl)-imino-methyl-oxo-λ6-sulfane
CID 174344369
4-(bromomethyl)-2-tert-butylpyrimidine
CID 126973454
1-(2-tert-butylpyrimidin-4-yl)propan-1-one
CID 89014145
lithium;2-tert-butylpyrimidine;bromide
CID 160712355
2-tert-butyl-4-cyclopropylpyrimidine
CID 58088107
2-tert-butyl-4-(4-methylpiperazin-1-yl)pyrimidine
CID 140914815
4-methylsulfonylpyrimidin-2-amine
CID 75355599
1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid
CID 83857617
2-tert-butyl-N-(2-hydroxyethyl)pyrimidine-4-carboxamide
CID 167216038
imino-methyl-oxo-pyrimidin-2-yl-λ6-sulfane
CID 125424928

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane (CID 153306316) is (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane is [H]N=[S@](C)(=O)c1ccnc(C(C)(C)C)n1.
What is the InChIKey of (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane?
The InChIKey is GDBZEVUPUMSALG-CQSZACIVSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-9(2,3)8-11-6-5-7(12-8)14(4,10)13/h5-6,10H,1-4H3/t14-/m1/s1.
What are the key properties of (2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-λ6-sulfane?
(2-tert-butylpyrimidin-4-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-4-yl)-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 153306316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).