S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate

C11H17N3O2S2 — CID 17308981

IUPACS-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate
SMILESCCC(SC(C)=O)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C11H17N3O2S2/c1-5-8(17-7(4)15)9(16)12-11-14-13-10(18-11)6(2)3/h6,8H,5H2,1-4H3,(H,12,14,16)
InChIKeyFETORVBVRLHBHC-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.66
Rot. Bonds5

About S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate

S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate (PubChem CID 17308981) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate
PubChem CID17308981
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC NameS-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate
SMILESCCC(SC(C)=O)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C11H17N3O2S2/c1-5-8(17-7(4)15)9(16)12-11-14-13-10(18-11)6(2)3/h6,8H,5H2,1-4H3,(H,12,14,16)
InChIKeyFETORVBVRLHBHC-UHFFFAOYSA-N
XLogP2.66
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 7121163
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 136684847
2-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 4161855
methyl 2-[(2R)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7163749
ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7121062
(2S)-2-amino-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 119679541
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1086879
(2S)-2-amino-3-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 119266054
ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 666246
2,2-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 5151390
(2S)-2-(4-fluorophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 35042968
methyl 2-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163793

Frequently Asked Questions

What is the IUPAC name of S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate?
The IUPAC name of S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate (CID 17308981) is S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate?
The canonical SMILES for S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate is CCC(SC(C)=O)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate?
The InChIKey is FETORVBVRLHBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-5-8(17-7(4)15)9(16)12-11-14-13-10(18-11)6(2)3/h6,8H,5H2,1-4H3,(H,12,14,16).
What are the key properties of S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate?
S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate has a molecular weight of 287.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate is sourced from PubChem (CID 17308981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).