N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide

C8H11N3O2S — CID 21484602

IUPACN-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide
SMILESCCc1c(NC(C)=O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H11N3O2S/c1-3-5-6(9-4(2)12)10-8(14)11-7(5)13/h3H2,1-2H3,(H3,9,10,11,12,13,14)
InChIKeyTWOGJRAALPPLGL-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.95
Rot. Bonds2

About N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide

N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide (PubChem CID 21484602) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide
PubChem CID21484602
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC NameN-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide
SMILESCCc1c(NC(C)=O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H11N3O2S/c1-3-5-6(9-4(2)12)10-8(14)11-7(5)13/h3H2,1-2H3,(H3,9,10,11,12,13,14)
InChIKeyTWOGJRAALPPLGL-UHFFFAOYSA-N
XLogP0.95
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide?
The IUPAC name of N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide (CID 21484602) is N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide is CCc1c(NC(C)=O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide?
The InChIKey is TWOGJRAALPPLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-3-5-6(9-4(2)12)10-8(14)11-7(5)13/h3H2,1-2H3,(H3,9,10,11,12,13,14).
What are the key properties of N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide?
N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide has a molecular weight of 213.26 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide is sourced from PubChem (CID 21484602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).