1,3-oxazol-2-yl N,N-diethylcarbamodithioate

C8H12N2OS2 — CID 54265783

IUPAC1,3-oxazol-2-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1ncco1
InChIInChI=1S/C8H12N2OS2/c1-3-10(4-2)8(12)13-7-9-5-6-11-7/h5-6H,3-4H2,1-2H3
InChIKeyRGQPNVGJQCGRCZ-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.39
Rot. Bonds3

About 1,3-oxazol-2-yl N,N-diethylcarbamodithioate

1,3-oxazol-2-yl N,N-diethylcarbamodithioate (PubChem CID 54265783) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1,3-oxazol-2-yl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name1,3-oxazol-2-yl N,N-diethylcarbamodithioate
PubChem CID54265783
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC Name1,3-oxazol-2-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1ncco1
InChIInChI=1S/C8H12N2OS2/c1-3-10(4-2)8(12)13-7-9-5-6-11-7/h5-6H,3-4H2,1-2H3
InChIKeyRGQPNVGJQCGRCZ-UHFFFAOYSA-N
XLogP2.39
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-2-yl N,N-diethylcarbamodithioate?
The IUPAC name of 1,3-oxazol-2-yl N,N-diethylcarbamodithioate (CID 54265783) is 1,3-oxazol-2-yl N,N-diethylcarbamodithioate.
What is the SMILES notation for 1,3-oxazol-2-yl N,N-diethylcarbamodithioate?
The canonical SMILES for 1,3-oxazol-2-yl N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1ncco1.
What is the InChIKey of 1,3-oxazol-2-yl N,N-diethylcarbamodithioate?
The InChIKey is RGQPNVGJQCGRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-3-10(4-2)8(12)13-7-9-5-6-11-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-oxazol-2-yl N,N-diethylcarbamodithioate?
1,3-oxazol-2-yl N,N-diethylcarbamodithioate has a molecular weight of 216.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-2-yl N,N-diethylcarbamodithioate is sourced from PubChem (CID 54265783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).