[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate

C13H17N3OS3 — CID 52574666

IUPAC[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)c1nc(-c2cccs2)no1
InChIInChI=1S/C13H17N3OS3/c1-4-16(5-2)13(18)20-9(3)12-14-11(15-17-12)10-7-6-8-19-10/h6-9H,4-5H2,1-3H3/t9-/m1/s1
InChIKeySWJAYKOYZGBYSJ-SECBINFHSA-N
MW327.50 g/mol
LogP4.22
Rot. Bonds5

About [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate

[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate (PubChem CID 52574666) has the molecular formula C13H17N3OS3 and a molecular weight of 327.50 g/mol. Its IUPAC name is [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate
PubChem CID52574666
Molecular FormulaC13H17N3OS3
Molecular Weight327.50 g/mol
Exact Mass327.05
IUPAC Name[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)c1nc(-c2cccs2)no1
InChIInChI=1S/C13H17N3OS3/c1-4-16(5-2)13(18)20-9(3)12-14-11(15-17-12)10-7-6-8-19-10/h6-9H,4-5H2,1-3H3/t9-/m1/s1
InChIKeySWJAYKOYZGBYSJ-SECBINFHSA-N
XLogP4.22
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 60752359
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33291063
methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate
CID 96550466
5-[(1R)-1-(4-methoxyphenyl)sulfanylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33298119
5-[1-(4-ethoxyphenoxy)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 78853239
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
CID 8818849
5-[(1S)-1-(4-ethylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 95153364
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino]acetamide
CID 71985268
(2R)-1-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111488051
3-methylsulfonyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43095881
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 19334507

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate (CID 52574666) is [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C)c1nc(-c2cccs2)no1.
What is the InChIKey of [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate?
The InChIKey is SWJAYKOYZGBYSJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3OS3/c1-4-16(5-2)13(18)20-9(3)12-14-11(15-17-12)10-7-6-8-19-10/h6-9H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate?
[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate has a molecular weight of 327.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 52574666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).