2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone

C14H17N3OS2 — CID 8632894

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(N)s2)c(C)c1C
InChIInChI=1S/C14H17N3OS2/c1-7-5-8(2)12(10(4)9(7)3)11(18)6-19-14-17-16-13(15)20-14/h5H,6H2,1-4H3,(H2,15,16)
InChIKeyMMUYCOFMFCOUJM-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.33
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone (PubChem CID 8632894) 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-(2,3,4,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
PubChem CID8632894
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(N)s2)c(C)c1C
InChIInChI=1S/C14H17N3OS2/c1-7-5-8(2)12(10(4)9(7)3)11(18)6-19-14-17-16-13(15)20-14/h5H,6H2,1-4H3,(H2,15,16)
InChIKeyMMUYCOFMFCOUJM-UHFFFAOYSA-N
XLogP3.33
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone (CID 8632894) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(N)s2)c(C)c1C.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone?
The InChIKey is MMUYCOFMFCOUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-7-5-8(2)12(10(4)9(7)3)11(18)6-19-14-17-16-13(15)20-14/h5H,6H2,1-4H3,(H2,15,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone has a molecular weight of 307.44 g/mol, XLogP of 3.33, 4 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-(2,3,4,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 8632894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).