(5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate

C10H15N2O2S- — CID 86308755

IUPAC(5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESCC[C@H](C)[C@]1(CC)C(=O)N=C([S-])NC1=O
InChIInChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/p-1/t6-/m0/s1
InChIKeyIDELNEDBPWKHGK-LURJTMIESA-M
MW227.31 g/mol
LogP0.99
Rot. Bonds3

About (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate

(5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate (PubChem CID 86308755) has the molecular formula C10H15N2O2S- and a molecular weight of 227.31 g/mol. Its IUPAC name is (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Name(5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
PubChem CID86308755
Molecular FormulaC10H15N2O2S-
Molecular Weight227.31 g/mol
Exact Mass227.09
IUPAC Name(5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate
SMILESCC[C@H](C)[C@]1(CC)C(=O)N=C([S-])NC1=O
InChIInChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/p-1/t6-/m0/s1
InChIKeyIDELNEDBPWKHGK-LURJTMIESA-M
XLogP0.99
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The IUPAC name of (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate (CID 86308755) is (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate is CC[C@H](C)[C@]1(CC)C(=O)N=C([S-])NC1=O.
What is the InChIKey of (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
The InChIKey is IDELNEDBPWKHGK-LURJTMIESA-M. The full InChI is InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/p-1/t6-/m0/s1.
What are the key properties of (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate?
(5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate has a molecular weight of 227.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-butan-2-yl]-5-ethyl-4,6-dioxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 86308755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).