4-(thiane-2-carbonyl)morpholine-2-carbothioamide

C11H18N2O2S2 — CID 80594270

IUPAC4-(thiane-2-carbonyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)C2CCCCS2)CCO1
InChIInChI=1S/C11H18N2O2S2/c12-10(16)8-7-13(4-5-15-8)11(14)9-3-1-2-6-17-9/h8-9H,1-7H2,(H2,12,16)
InChIKeyCMEHZIQIMINZQH-UHFFFAOYSA-N
MW274.41 g/mol
LogP0.79
Rot. Bonds2

About 4-(thiane-2-carbonyl)morpholine-2-carbothioamide

4-(thiane-2-carbonyl)morpholine-2-carbothioamide (PubChem CID 80594270) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(thiane-2-carbonyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(thiane-2-carbonyl)morpholine-2-carbothioamide
PubChem CID80594270
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name4-(thiane-2-carbonyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)C2CCCCS2)CCO1
InChIInChI=1S/C11H18N2O2S2/c12-10(16)8-7-13(4-5-15-8)11(14)9-3-1-2-6-17-9/h8-9H,1-7H2,(H2,12,16)
InChIKeyCMEHZIQIMINZQH-UHFFFAOYSA-N
XLogP0.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
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 4-(thiane-2-carbonyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(thiane-2-carbonyl)morpholine-2-carbothioamide (CID 80594270) is 4-(thiane-2-carbonyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(thiane-2-carbonyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(thiane-2-carbonyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)C2CCCCS2)CCO1.
What is the InChIKey of 4-(thiane-2-carbonyl)morpholine-2-carbothioamide?
The InChIKey is CMEHZIQIMINZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c12-10(16)8-7-13(4-5-15-8)11(14)9-3-1-2-6-17-9/h8-9H,1-7H2,(H2,12,16).
What are the key properties of 4-(thiane-2-carbonyl)morpholine-2-carbothioamide?
4-(thiane-2-carbonyl)morpholine-2-carbothioamide has a molecular weight of 274.41 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiane-2-carbonyl)morpholine-2-carbothioamide is sourced from PubChem (CID 80594270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).