S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate

C10H8N2O3S — CID 135515749

IUPACS-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate
SMILESCc1cc(=O)[nH]c(SC(=O)c2ccco2)n1
InChIInChI=1S/C10H8N2O3S/c1-6-5-8(13)12-10(11-6)16-9(14)7-3-2-4-15-7/h2-5H,1H3,(H,11,12,13)
InChIKeyNVNAGTSBVBKNAJ-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.60
Rot. Bonds2

About S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate

S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate (PubChem CID 135515749) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate.

Molecular Properties

Compound NameS-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate
PubChem CID135515749
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC NameS-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate
SMILESCc1cc(=O)[nH]c(SC(=O)c2ccco2)n1
InChIInChI=1S/C10H8N2O3S/c1-6-5-8(13)12-10(11-6)16-9(14)7-3-2-4-15-7/h2-5H,1H3,(H,11,12,13)
InChIKeyNVNAGTSBVBKNAJ-UHFFFAOYSA-N
XLogP1.60
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate?
The IUPAC name of S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate (CID 135515749) is S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate.
What is the SMILES notation for S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate?
The canonical SMILES for S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate is Cc1cc(=O)[nH]c(SC(=O)c2ccco2)n1.
What is the InChIKey of S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate?
The InChIKey is NVNAGTSBVBKNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c1-6-5-8(13)12-10(11-6)16-9(14)7-3-2-4-15-7/h2-5H,1H3,(H,11,12,13).
What are the key properties of S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate?
S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate has a molecular weight of 236.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate is sourced from PubChem (CID 135515749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).