4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one

C13H15N3OS2 — CID 7503610

IUPAC4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCC(=O)CCSc1nnc(Nc2cccc(C)c2)s1
InChIInChI=1S/C13H15N3OS2/c1-9-4-3-5-11(8-9)14-12-15-16-13(19-12)18-7-6-10(2)17/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyQJDPUWFKIIIUIL-UHFFFAOYSA-N
MW293.42 g/mol
LogP3.66
Rot. Bonds6

About 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one

4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (PubChem CID 7503610) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
PubChem CID7503610
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCC(=O)CCSc1nnc(Nc2cccc(C)c2)s1
InChIInChI=1S/C13H15N3OS2/c1-9-4-3-5-11(8-9)14-12-15-16-13(19-12)18-7-6-10(2)17/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyQJDPUWFKIIIUIL-UHFFFAOYSA-N
XLogP3.66
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-aminoethylsulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 94695298
N-cyclohexyl-3-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46683331
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7863263
1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863050
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7378209
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252
N-(3-methylphenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 31837240
N-(3,4-difluorophenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4851637
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7378110

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The IUPAC name of 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (CID 7503610) is 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.
What is the SMILES notation for 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The canonical SMILES for 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is CC(=O)CCSc1nnc(Nc2cccc(C)c2)s1.
What is the InChIKey of 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The InChIKey is QJDPUWFKIIIUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-9-4-3-5-11(8-9)14-12-15-16-13(19-12)18-7-6-10(2)17/h3-5,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one has a molecular weight of 293.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 7503610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).