2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone

C16H21N3OS2 — CID 24523549

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
SMILESCCCCNc1nnc(SCC(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C16H21N3OS2/c1-4-5-8-17-15-18-19-16(22-15)21-10-14(20)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,18)
InChIKeyXDXAZHWZUMTFQU-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.34
Rot. Bonds8

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone (PubChem CID 24523549) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
PubChem CID24523549
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
SMILESCCCCNc1nnc(SCC(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C16H21N3OS2/c1-4-5-8-17-15-18-19-16(22-15)21-10-14(20)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,18)
InChIKeyXDXAZHWZUMTFQU-UHFFFAOYSA-N
XLogP4.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18080502
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2531393
4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 9105285
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4819732
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 16500058
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16500061
1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754059
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 18777830
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 16564903

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone (CID 24523549) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone is CCCCNc1nnc(SCC(=O)c2ccc(C)c(C)c2)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is XDXAZHWZUMTFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-4-5-8-17-15-18-19-16(22-15)21-10-14(20)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,18).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 335.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 24523549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).