1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide

C9H16N2OS — CID 57001606

IUPAC1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(CC2NCCO2)CCC1
InChIInChI=1S/C9H16N2OS/c10-8(13)9(2-1-3-9)6-7-11-4-5-12-7/h7,11H,1-6H2,(H2,10,13)
InChIKeyLYGSJKNSCGZDGX-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.78
Rot. Bonds3

About 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide

1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide (PubChem CID 57001606) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide
PubChem CID57001606
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(CC2NCCO2)CCC1
InChIInChI=1S/C9H16N2OS/c10-8(13)9(2-1-3-9)6-7-11-4-5-12-7/h7,11H,1-6H2,(H2,10,13)
InChIKeyLYGSJKNSCGZDGX-UHFFFAOYSA-N
XLogP0.78
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.78
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 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide (CID 57001606) is 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide is NC(=S)C1(CC2NCCO2)CCC1.
What is the InChIKey of 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide?
The InChIKey is LYGSJKNSCGZDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c10-8(13)9(2-1-3-9)6-7-11-4-5-12-7/h7,11H,1-6H2,(H2,10,13).
What are the key properties of 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide?
1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide has a molecular weight of 200.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazolidin-2-ylmethyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 57001606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).