1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone

C6H8N2OS — CID 45086045

IUPAC1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)C1=CNC(=S)NC1
InChIInChI=1S/C6H8N2OS/c1-4(9)5-2-7-6(10)8-3-5/h2H,3H2,1H3,(H2,7,8,10)
InChIKeyMQULJSUGTJNPCO-UHFFFAOYSA-N
MW156.21 g/mol
LogP-0.06
Rot. Bonds1

About 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone

1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone (PubChem CID 45086045) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
PubChem CID45086045
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)C1=CNC(=S)NC1
InChIInChI=1S/C6H8N2OS/c1-4(9)5-2-7-6(10)8-3-5/h2H,3H2,1H3,(H2,7,8,10)
InChIKeyMQULJSUGTJNPCO-UHFFFAOYSA-N
XLogP-0.06
TPSA41.13 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 ≤ 5-0.06
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

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AC1NT09P
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5-Acetyl-2-oxo-1,2,3,4-tetrahydropyrimidine
CID 67924386
5-Acetyltetrahydropyrimidin
CID 129647835
Methyl-2-sulfanylidene-1,2,3,6-tetrahydropyrimidine-5-carboxamide
CID 129749620
1-(3-Methyl-2-sulfanylidene-1,4-dihydropyrimidin-5-yl)ethanone
CID 45086513
5-Isopropyl--2-thiouracil
CID 12512047
5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 90220507
5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane
CID 143326565
5-Ethyl-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 145025667
N'-{2-[(Dimethylamino)methyl]-3-oxobut-1-en-1-yl}-N,N-dimethylthiourea
CID 71317697

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone (CID 45086045) is 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone is CC(=O)C1=CNC(=S)NC1.
What is the InChIKey of 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The InChIKey is MQULJSUGTJNPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-4(9)5-2-7-6(10)8-3-5/h2H,3H2,1H3,(H2,7,8,10).
What are the key properties of 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone has a molecular weight of 156.21 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 45086045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).