2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone

C17H21N3OS2 — CID 30078957

IUPAC2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone
SMILESCCc1ccc(CC)c(C(=O)CSc2nnc(NC3CC3)s2)c1
InChIInChI=1S/C17H21N3OS2/c1-3-11-5-6-12(4-2)14(9-11)15(21)10-22-17-20-19-16(23-17)18-13-7-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyAMYVCBOLUFKUNS-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.21
Rot. Bonds8

About 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone (PubChem CID 30078957) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone
PubChem CID30078957
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone
SMILESCCc1ccc(CC)c(C(=O)CSc2nnc(NC3CC3)s2)c1
InChIInChI=1S/C17H21N3OS2/c1-3-11-5-6-12(4-2)14(9-11)15(21)10-22-17-20-19-16(23-17)18-13-7-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyAMYVCBOLUFKUNS-UHFFFAOYSA-N
XLogP4.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 112776297
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 8674753
methyl 4-[[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 8674451
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 2110312
1-(4-cyclohexylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674759
N-(4-acetamidophenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674479
N-benzyl-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 18194116
2-[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 8633068
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8633060
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8633075
N-cyclopropyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 25352768
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 9378318

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone?
The IUPAC name of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone (CID 30078957) is 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone?
The canonical SMILES for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone is CCc1ccc(CC)c(C(=O)CSc2nnc(NC3CC3)s2)c1.
What is the InChIKey of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone?
The InChIKey is AMYVCBOLUFKUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-3-11-5-6-12(4-2)14(9-11)15(21)10-22-17-20-19-16(23-17)18-13-7-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone?
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone has a molecular weight of 347.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone is sourced from PubChem (CID 30078957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).