2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide

C12H20N2O2S — CID 80719880

IUPAC2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
SMILESCC(C)C(C(=O)NC1CC2CCC1O2)C(N)=S
InChIInChI=1S/C12H20N2O2S/c1-6(2)10(11(13)17)12(15)14-8-5-7-3-4-9(8)16-7/h6-10H,3-5H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyHYMRZRYYBUATPG-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.98
Rot. Bonds4

About 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide

2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide (PubChem CID 80719880) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
PubChem CID80719880
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
SMILESCC(C)C(C(=O)NC1CC2CCC1O2)C(N)=S
InChIInChI=1S/C12H20N2O2S/c1-6(2)10(11(13)17)12(15)14-8-5-7-3-4-9(8)16-7/h6-10H,3-5H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyHYMRZRYYBUATPG-UHFFFAOYSA-N
XLogP0.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide (CID 80719880) is 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide is CC(C)C(C(=O)NC1CC2CCC1O2)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide?
The InChIKey is HYMRZRYYBUATPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-6(2)10(11(13)17)12(15)14-8-5-7-3-4-9(8)16-7/h6-10H,3-5H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide?
2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide has a molecular weight of 256.37 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide is sourced from PubChem (CID 80719880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).