3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one

C13H15N3OS2 — CID 115659222

IUPAC3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCN(C)c1nnc(SCCC(=O)c2ccccc2)s1
InChIInChI=1S/C13H15N3OS2/c1-16(2)12-14-15-13(19-12)18-9-8-11(17)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyJZYMCUILUSUPLR-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.97
Rot. Bonds6

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

3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one (PubChem CID 115659222) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
PubChem CID115659222
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCN(C)c1nnc(SCCC(=O)c2ccccc2)s1
InChIInChI=1S/C13H15N3OS2/c1-16(2)12-14-15-13(19-12)18-9-8-11(17)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyJZYMCUILUSUPLR-UHFFFAOYSA-N
XLogP2.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one (CID 115659222) is 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one is CN(C)c1nnc(SCCC(=O)c2ccccc2)s1.
What is the InChIKey of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one?
The InChIKey is JZYMCUILUSUPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-16(2)12-14-15-13(19-12)18-9-8-11(17)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one?
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one has a molecular weight of 293.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 115659222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).