O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate

C14H17N3O2S — CID 18525660

IUPACO-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)Oc1ccc(-c2noc(C)n2)cc1
InChIInChI=1S/C14H17N3O2S/c1-4-17(5-2)14(20)18-12-8-6-11(7-9-12)13-15-10(3)19-16-13/h6-9H,4-5H2,1-3H3
InChIKeyMWCCDZKIBOVNMQ-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.05
Rot. Bonds4

About O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate

O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate (PubChem CID 18525660) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate
PubChem CID18525660
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameO-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)Oc1ccc(-c2noc(C)n2)cc1
InChIInChI=1S/C14H17N3O2S/c1-4-17(5-2)14(20)18-12-8-6-11(7-9-12)13-15-10(3)19-16-13/h6-9H,4-5H2,1-3H3
InChIKeyMWCCDZKIBOVNMQ-UHFFFAOYSA-N
XLogP3.05
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate?
The IUPAC name of O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate (CID 18525660) is O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate.
What is the SMILES notation for O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate?
The canonical SMILES for O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate is CCN(CC)C(=S)Oc1ccc(-c2noc(C)n2)cc1.
What is the InChIKey of O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate?
The InChIKey is MWCCDZKIBOVNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-4-17(5-2)14(20)18-12-8-6-11(7-9-12)13-15-10(3)19-16-13/h6-9H,4-5H2,1-3H3.
What are the key properties of O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate?
O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate has a molecular weight of 291.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate is sourced from PubChem (CID 18525660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).