1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C15H14N4OS2 — CID 71877770

IUPAC1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(C)cc2)NC(=S)NC1c1csnn1
InChIInChI=1S/C15H14N4OS2/c1-8-3-5-10(6-4-8)13-12(9(2)20)14(17-15(21)16-13)11-7-22-19-18-11/h3-7,14H,1-2H3,(H2,16,17,21)
InChIKeyAJLWRYREPOFSCH-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.37
Rot. Bonds3

About 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 71877770) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID71877770
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccc(C)cc2)NC(=S)NC1c1csnn1
InChIInChI=1S/C15H14N4OS2/c1-8-3-5-10(6-4-8)13-12(9(2)20)14(17-15(21)16-13)11-7-22-19-18-11/h3-7,14H,1-2H3,(H2,16,17,21)
InChIKeyAJLWRYREPOFSCH-UHFFFAOYSA-N
XLogP2.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-6-(thiadiazol-4-yl)-1,6-dihydropyrimidine-5-carboxamide
CID 60490796
N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-6-(thiadiazol-4-yl)-1,6-dihydropyrimidine-5-carboxamide
CID 60490943
ethyl 6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 72020338
1-[(4R)-6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 97005696
1-[(4S)-6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 97005697
ethyl (4S)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98361064
ethyl (4R)-6-phenyl-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98361065

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 71877770) is 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(c2ccc(C)cc2)NC(=S)NC1c1csnn1.
What is the InChIKey of 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is AJLWRYREPOFSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-8-3-5-10(6-4-8)13-12(9(2)20)14(17-15(21)16-13)11-7-22-19-18-11/h3-7,14H,1-2H3,(H2,16,17,21).
What are the key properties of 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 330.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylphenyl)-2-sulfanylidene-4-(thiadiazol-4-yl)-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 71877770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).