4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide

C11H16N4O3S — CID 106399344

IUPAC4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCCc2ncon2)CCOCC1
InChIInChI=1S/C11H16N4O3S/c12-9(19)11(2-5-17-6-3-11)10(16)13-4-1-8-14-7-18-15-8/h7H,1-6H2,(H2,12,19)(H,13,16)
InChIKeyQPCRFZINPRRKHJ-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.19
Rot. Bonds5

About 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide

4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide (PubChem CID 106399344) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide
PubChem CID106399344
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCCc2ncon2)CCOCC1
InChIInChI=1S/C11H16N4O3S/c12-9(19)11(2-5-17-6-3-11)10(16)13-4-1-8-14-7-18-15-8/h7H,1-6H2,(H2,12,19)(H,13,16)
InChIKeyQPCRFZINPRRKHJ-UHFFFAOYSA-N
XLogP-0.19
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide (CID 106399344) is 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide is NC(=S)C1(C(=O)NCCc2ncon2)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide?
The InChIKey is QPCRFZINPRRKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c12-9(19)11(2-5-17-6-3-11)10(16)13-4-1-8-14-7-18-15-8/h7H,1-6H2,(H2,12,19)(H,13,16).
What are the key properties of 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide?
4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide has a molecular weight of 284.34 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 106399344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).