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

C11H10N2OS2 — CID 11482099

IUPAC1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)c(=S)s1
InChIInChI=1S/C11H10N2OS2/c1-7-3-5-9(6-4-7)13-11(15)16-10(12-13)8(2)14/h3-6H,1-2H3
InChIKeyHFQBSSIQNCIHEJ-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.17
Rot. Bonds2

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

1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone (PubChem CID 11482099) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone
PubChem CID11482099
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)c(=S)s1
InChIInChI=1S/C11H10N2OS2/c1-7-3-5-9(6-4-7)13-11(15)16-10(12-13)8(2)14/h3-6H,1-2H3
InChIKeyHFQBSSIQNCIHEJ-UHFFFAOYSA-N
XLogP3.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
CID 6524953
1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone
CID 2753571
1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18076603
1-[1-(4-methylphenyl)tetrazol-5-yl]ethanone
CID 84670641
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
[5-but-2-en-2-ylimino-4-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanone
CID 142663103
ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 851059
N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 4549044
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide
CID 52851151
[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] acetate
CID 7465311
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
1-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63524041

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone (CID 11482099) is 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone is CC(=O)c1nn(-c2ccc(C)cc2)c(=S)s1.
What is the InChIKey of 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone?
The InChIKey is HFQBSSIQNCIHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-7-3-5-9(6-4-7)13-11(15)16-10(12-13)8(2)14/h3-6H,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone?
1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone has a molecular weight of 250.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]ethanone is sourced from PubChem (CID 11482099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).