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

C12H13N3OS2 — CID 2441871

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
SMILESNc1nnc(SCCCC(=O)c2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c13-11-14-15-12(18-11)17-8-4-7-10(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,14)
InChIKeyOCNGOTLSEVSHLJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.88
Rot. Bonds6

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

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one (PubChem CID 2441871) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
PubChem CID2441871
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
SMILESNc1nnc(SCCCC(=O)c2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c13-11-14-15-12(18-11)17-8-4-7-10(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,14)
InChIKeyOCNGOTLSEVSHLJ-UHFFFAOYSA-N
XLogP2.88
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.88
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

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 673893
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2086647
Phenacyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 2474469
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 5185807
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-1-(2-naphthyl)ethanone
CID 969552
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 2398937
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2522294
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 3413328
2-({5-[(2-Oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-1-phenylethan-1-one
CID 1241590
N-(5-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
CID 975509
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-biphenyl-4-yl-ethanone
CID 602369
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-phenylethanone
CID 673933

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one (CID 2441871) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one is Nc1nnc(SCCCC(=O)c2ccccc2)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The InChIKey is OCNGOTLSEVSHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c13-11-14-15-12(18-11)17-8-4-7-10(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,14).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one has a molecular weight of 279.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 2441871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).