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

C13H14BrN3OS — CID 110825509

IUPAC1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone
SMILESCCCc1nnc(NCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C13H14BrN3OS/c1-2-3-12-16-17-13(19-12)15-8-11(18)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H,15,17)
InChIKeyVBSXLFOTYGBUNI-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.55
Rot. Bonds6

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

1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone (PubChem CID 110825509) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone
PubChem CID110825509
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone
SMILESCCCc1nnc(NCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C13H14BrN3OS/c1-2-3-12-16-17-13(19-12)15-8-11(18)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H,15,17)
InChIKeyVBSXLFOTYGBUNI-UHFFFAOYSA-N
XLogP3.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone (CID 110825509) is 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone is CCCc1nnc(NCC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The InChIKey is VBSXLFOTYGBUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-2-3-12-16-17-13(19-12)15-8-11(18)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H,15,17).
What are the key properties of 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone has a molecular weight of 340.25 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone is sourced from PubChem (CID 110825509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).