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

C15H19N3OS2 — CID 2340804

IUPAC3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCc1ccccc1Nc1nnc(SCC(=O)C(C)(C)C)s1
InChIInChI=1S/C15H19N3OS2/c1-10-7-5-6-8-11(10)16-13-17-18-14(21-13)20-9-12(19)15(2,3)4/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyVAUDYMDJVRSGHY-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.30
Rot. Bonds5

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

3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (PubChem CID 2340804) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
PubChem CID2340804
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCc1ccccc1Nc1nnc(SCC(=O)C(C)(C)C)s1
InChIInChI=1S/C15H19N3OS2/c1-10-7-5-6-8-11(10)16-13-17-18-14(21-13)20-9-12(19)15(2,3)4/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyVAUDYMDJVRSGHY-UHFFFAOYSA-N
XLogP4.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2585654
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
N-(5-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869646
N-(4-acetylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2457092
3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
CID 3511764
1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754059
N-(tert-butylcarbamoyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2652371
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7754049
(2S)-N-ethyl-2-[[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]propanamide
CID 9483630

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (CID 2340804) is 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is Cc1ccccc1Nc1nnc(SCC(=O)C(C)(C)C)s1.
What is the InChIKey of 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The InChIKey is VAUDYMDJVRSGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-10-7-5-6-8-11(10)16-13-17-18-14(21-13)20-9-12(19)15(2,3)4/h5-8H,9H2,1-4H3,(H,16,17).
What are the key properties of 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one has a molecular weight of 321.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 2340804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).