1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C21H23N3OS2 — CID 7863050

IUPAC1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cccc(Nc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C21H23N3OS2/c1-14-6-5-7-17(12-14)22-19-23-24-20(27-19)26-13-18(25)15-8-10-16(11-9-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyKCNKVRRRLIEYGS-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.86
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7863050) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7863050
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cccc(Nc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C21H23N3OS2/c1-14-6-5-7-17(12-14)22-19-23-24-20(27-19)26-13-18(25)15-8-10-16(11-9-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyKCNKVRRRLIEYGS-UHFFFAOYSA-N
XLogP5.86
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7863263
1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7274753
1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863053
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
1-(4-tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 972503
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
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
4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 7503610
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3563699
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 2530739

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7863050) is 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1cccc(Nc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)s2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is KCNKVRRRLIEYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-14-6-5-7-17(12-14)22-19-23-24-20(27-19)26-13-18(25)15-8-10-16(11-9-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,23).
What are the key properties of 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 397.57 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7863050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).