1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone

C13H15N3OS — CID 3053006

IUPAC1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone
SMILESCCCc1nnc(NCC(=O)c2ccccc2)s1
InChIInChI=1S/C13H15N3OS/c1-2-6-12-15-16-13(18-12)14-9-11(17)10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,14,16)
InChIKeyQICREZAPCUYPPQ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.79
Rot. Bonds6

About 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone

1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone (PubChem CID 3053006) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone
PubChem CID3053006
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone
SMILESCCCc1nnc(NCC(=O)c2ccccc2)s1
InChIInChI=1S/C13H15N3OS/c1-2-6-12-15-16-13(18-12)14-9-11(17)10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,14,16)
InChIKeyQICREZAPCUYPPQ-UHFFFAOYSA-N
XLogP2.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The IUPAC name of 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone (CID 3053006) is 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The canonical SMILES for 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone is CCCc1nnc(NCC(=O)c2ccccc2)s1.
What is the InChIKey of 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The InChIKey is QICREZAPCUYPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-6-12-15-16-13(18-12)14-9-11(17)10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,14,16).
What are the key properties of 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone has a molecular weight of 261.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone is sourced from PubChem (CID 3053006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).