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

C14H17N3OS2 — CID 7760132

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C14H17N3OS2/c1-14(2,3)10-6-4-9(5-7-10)11(18)8-19-13-17-16-12(15)20-13/h4-7H,8H2,1-3H3,(H2,15,16)
InChIKeyORNIOBGNMGSUFE-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.39
Rot. Bonds4

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone (PubChem CID 7760132) 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-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
PubChem CID7760132
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C14H17N3OS2/c1-14(2,3)10-6-4-9(5-7-10)11(18)8-19-13-17-16-12(15)20-13/h4-7H,8H2,1-3H3,(H2,15,16)
InChIKeyORNIOBGNMGSUFE-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 972503
1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 52890591
1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863050
1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 40622916
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 33497453
1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7274753
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile
CID 42805382
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 593277
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 8632894
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735
5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 93005579

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone (CID 7760132) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(C(=O)CSc2nnc(N)s2)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone?
The InChIKey is ORNIOBGNMGSUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-14(2,3)10-6-4-9(5-7-10)11(18)8-19-13-17-16-12(15)20-13/h4-7H,8H2,1-3H3,(H2,15,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone has a molecular weight of 307.44 g/mol, XLogP of 3.39, 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-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 7760132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).