6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione

C12H16N4O3S2 — CID 70976639

IUPAC6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione
SMILESCCCSn1ccc(=O)[nH]c1=O.Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C7H10N2O2S.C5H6N2OS/c1-2-5-12-9-4-3-6(10)8-7(9)11;1-3-2-4(8)7-5(9)6-3/h3-4H,2,5H2,1H3,(H,8,10,11);2H,1H3,(H2,6,7,8,9)
InChIKeyQYLDZPZMJHFYII-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.18
Rot. Bonds3

About 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione

6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione (PubChem CID 70976639) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione
PubChem CID70976639
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione
SMILESCCCSn1ccc(=O)[nH]c1=O.Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C7H10N2O2S.C5H6N2OS/c1-2-5-12-9-4-3-6(10)8-7(9)11;1-3-2-4(8)7-5(9)6-3/h3-4H,2,5H2,1H3,(H,8,10,11);2H,1H3,(H2,6,7,8,9)
InChIKeyQYLDZPZMJHFYII-UHFFFAOYSA-N
XLogP1.18
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione (CID 70976639) is 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione is CCCSn1ccc(=O)[nH]c1=O.Cc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione?
The InChIKey is QYLDZPZMJHFYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S.C5H6N2OS/c1-2-5-12-9-4-3-6(10)8-7(9)11;1-3-2-4(8)7-5(9)6-3/h3-4H,2,5H2,1H3,(H,8,10,11);2H,1H3,(H2,6,7,8,9).
What are the key properties of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione?
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione has a molecular weight of 328.42 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;1-propylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 70976639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).