6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H8N2OS — CID 100968603

IUPAC6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC#CCn1c(=O)cc(C)[nH]c1=S
InChIInChI=1S/C8H8N2OS/c1-3-4-10-7(11)5-6(2)9-8(10)12/h1,5H,4H2,2H3,(H,9,12)
InChIKeyCIHRABVVZMWVGL-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.85
Rot. Bonds1

About 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 100968603) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID100968603
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC#CCn1c(=O)cc(C)[nH]c1=S
InChIInChI=1S/C8H8N2OS/c1-3-4-10-7(11)5-6(2)9-8(10)12/h1,5H,4H2,2H3,(H,9,12)
InChIKeyCIHRABVVZMWVGL-UHFFFAOYSA-N
XLogP0.85
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2742155
AC1Lipiu
CID 935579
3,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 21651869
1-Allyl-6-methyl-2-thiouracil
CID 130005078
6-Methyl-1-prop-2-ynyl-2-sulfanylidenepyrimidin-4-one
CID 10976086
3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2725339
1,6-Dimethyl-2-sulfanylidenepyrimidin-4-one
CID 13142954
1-Ethyl-1,4-dihydro-2-mercapto-6-methyl-4-oxo-pyrimidine
CID 20526189
3-(2-methoxyethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 21651871
6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 23171268
3-ethyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 23171274
1-Ethyl-3,6-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 59014034

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 100968603) is 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one is C#CCn1c(=O)cc(C)[nH]c1=S.
What is the InChIKey of 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CIHRABVVZMWVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-3-4-10-7(11)5-6(2)9-8(10)12/h1,5H,4H2,2H3,(H,9,12).
What are the key properties of 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 180.23 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 100968603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).