3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one

C11H11N3OS — CID 877114

IUPAC3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one
SMILESNc1nnc(CCC(=O)c2ccccc2)s1
InChIInChI=1S/C11H11N3OS/c12-11-14-13-10(16-11)7-6-9(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14)
InChIKeyZQXJNFPIUMCAAO-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.94
Rot. Bonds4

About 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one

3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one (PubChem CID 877114) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one
PubChem CID877114
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one
SMILESNc1nnc(CCC(=O)c2ccccc2)s1
InChIInChI=1S/C11H11N3OS/c12-11-14-13-10(16-11)7-6-9(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14)
InChIKeyZQXJNFPIUMCAAO-UHFFFAOYSA-N
XLogP1.94
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethanone, 2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-1-phenyl-
CID 3053005
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2441871
1-(4-Methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
CID 851794
3-(5-Amino-[1,3,4]thiadiazol-2-yl)-1-(4-chlorophenyl)-propan-1-one
CID 50994806
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-phenylethanone
CID 673933
Ethanone, 1-phenyl-2-((5-propyl-1,3,4-thiadiazol-2-yL)amino)-
CID 3053006
Ethanone, 2-(5-(methylamino)-1,3,4-thiadiazol-2-yl)-1-phenyl-, monohydrobromide
CID 3076728
2-(2-Amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone
CID 2305252
4-(5-Amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one
CID 50994807
(5-Amino-1,3,4-thiadiazol-2-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 102458492
(5-amino-1,3,4-thiadiazol-2-yl)phenylMethanone
CID 12229985
5-(1,1-Difluoroethyl)-1,3,4-thiadiazol-2-amine;ethane;1-[4-(3-methylbutyl)phenyl]ethanone
CID 177325571

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one (CID 877114) is 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one is Nc1nnc(CCC(=O)c2ccccc2)s1.
What is the InChIKey of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one?
The InChIKey is ZQXJNFPIUMCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-11-14-13-10(16-11)7-6-9(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14).
What are the key properties of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one?
3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one has a molecular weight of 233.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 877114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).