5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

C6H8N2OS — CID 3002042

IUPAC5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H8N2OS/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKeyJYBWJPAOAQCXAX-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.99
Rot. Bonds1

About 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3002042) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3002042
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H8N2OS/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKeyJYBWJPAOAQCXAX-UHFFFAOYSA-N
XLogP0.99
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Thiothymine
CID 720471
5-Ethyl-2,4(1H,3H)-pyrimidinedione
CID 73267
5-Propyl-2-thiouracil
CID 3002043
4(1H)-Pyrimidinone, 2,3-dihydro-5-((diethylamino)methyl)-2-thioxo-
CID 3034601
5-Cyclopropyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
CID 12276309
5-Dimethylaminomethyl-2-thiouracil
CID 12059298
5-Allylthiouracil
CID 4019746
AC1NT09P
CID 5373490
3-Methyl-2-thiothymin
CID 10678476
5-Acetyldihydropyrimidine-2-thione
CID 45086045
5-(1,1-Dimethylethyl)-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone
CID 12512048
5-Acetyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 12755561

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 3002042) is 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JYBWJPAOAQCXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10).
What are the key properties of 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 156.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3002042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).