S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate

C11H13N3O3S — CID 5227526

IUPACS-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1nnc(-c2ccco2)o1
InChIInChI=1S/C11H13N3O3S/c1-3-14(4-2)11(15)18-10-13-12-9(17-10)8-6-5-7-16-8/h5-7H,3-4H2,1-2H3
InChIKeyOFJQDEJYBAOXRN-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.88
Rot. Bonds4

About S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate

S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate (PubChem CID 5227526) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate
PubChem CID5227526
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameS-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1nnc(-c2ccco2)o1
InChIInChI=1S/C11H13N3O3S/c1-3-14(4-2)11(15)18-10-13-12-9(17-10)8-6-5-7-16-8/h5-7H,3-4H2,1-2H3
InChIKeyOFJQDEJYBAOXRN-UHFFFAOYSA-N
XLogP2.88
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-methylfuran-2-yl)ethanone
CID 676148
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 7594736
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8663159
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7374133
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-naphthalen-1-ylethanone
CID 593280
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 17475511
(2S)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 2479761
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 829031
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 8851381
N-benzyl-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7374058
N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 8663313
2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7808654

Frequently Asked Questions

What is the IUPAC name of S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate?
The IUPAC name of S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate (CID 5227526) is S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate.
What is the SMILES notation for S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate?
The canonical SMILES for S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate is CCN(CC)C(=O)Sc1nnc(-c2ccco2)o1.
What is the InChIKey of S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate?
The InChIKey is OFJQDEJYBAOXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-3-14(4-2)11(15)18-10-13-12-9(17-10)8-6-5-7-16-8/h5-7H,3-4H2,1-2H3.
What are the key properties of S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate?
S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate has a molecular weight of 267.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]] N,N-diethylcarbamothioate is sourced from PubChem (CID 5227526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).