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

C14H17N3OS2 — CID 4553776

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one
SMILESCCCc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1
InChIInChI=1S/C14H17N3OS2/c1-3-4-10-5-7-11(8-6-10)12(18)9(2)19-14-17-16-13(15)20-14/h5-9H,3-4H2,1-2H3,(H2,15,16)
InChIKeyJSLYAOLLIYLLTQ-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.44
Rot. Bonds6

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one (PubChem CID 4553776) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one
PubChem CID4553776
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one
SMILESCCCc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1
InChIInChI=1S/C14H17N3OS2/c1-3-4-10-5-7-11(8-6-10)12(18)9(2)19-14-17-16-13(15)20-14/h5-9H,3-4H2,1-2H3,(H2,15,16)
InChIKeyJSLYAOLLIYLLTQ-UHFFFAOYSA-N
XLogP3.44
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 5185807
1-(4-Methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723650
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-phenylbutan-1-one
CID 2441871
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-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
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 723662

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one (CID 4553776) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one is CCCc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one?
The InChIKey is JSLYAOLLIYLLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-3-4-10-5-7-11(8-6-10)12(18)9(2)19-14-17-16-13(15)20-14/h5-9H,3-4H2,1-2H3,(H2,15,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one has a molecular weight of 307.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propylphenyl)propan-1-one is sourced from PubChem (CID 4553776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).