4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one

C10H11N3OS3 — CID 7760136

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESNc1nnc(SCCCC(=O)c2cccs2)s1
InChIInChI=1S/C10H11N3OS3/c11-9-12-13-10(17-9)16-6-1-3-7(14)8-4-2-5-15-8/h2,4-5H,1,3,6H2,(H2,11,12)
InChIKeyJJOOUKFVZXNJKU-UHFFFAOYSA-N
MW285.42 g/mol
LogP2.94
Rot. Bonds6

About 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one (PubChem CID 7760136) has the molecular formula C10H11N3OS3 and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
PubChem CID7760136
Molecular FormulaC10H11N3OS3
Molecular Weight285.42 g/mol
Exact Mass285.01
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESNc1nnc(SCCCC(=O)c2cccs2)s1
InChIInChI=1S/C10H11N3OS3/c11-9-12-13-10(17-9)16-6-1-3-7(14)8-4-2-5-15-8/h2,4-5H,1,3,6H2,(H2,11,12)
InChIKeyJJOOUKFVZXNJKU-UHFFFAOYSA-N
XLogP2.94
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7855233
3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one
CID 50994805
2-[[5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2414449
4-(2-fluorophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43411995
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7528623
5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4962191
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 43213345
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 2397239
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one (CID 7760136) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one is Nc1nnc(SCCCC(=O)c2cccs2)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is JJOOUKFVZXNJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS3/c11-9-12-13-10(17-9)16-6-1-3-7(14)8-4-2-5-15-8/h2,4-5H,1,3,6H2,(H2,11,12).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 285.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 7760136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).