N,2,2-trimethylmorpholine-4-carbothioamide

C8H16N2OS — CID 115580682

IUPACN,2,2-trimethylmorpholine-4-carbothioamide
SMILESCNC(=S)N1CCOC(C)(C)C1
InChIInChI=1S/C8H16N2OS/c1-8(2)6-10(4-5-11-8)7(12)9-3/h4-6H2,1-3H3,(H,9,12)
InChIKeyINBATOUAKMUVAT-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.60
Rot. Bonds

About N,2,2-trimethylmorpholine-4-carbothioamide

N,2,2-trimethylmorpholine-4-carbothioamide (PubChem CID 115580682) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is N,2,2-trimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN,2,2-trimethylmorpholine-4-carbothioamide
PubChem CID115580682
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC NameN,2,2-trimethylmorpholine-4-carbothioamide
SMILESCNC(=S)N1CCOC(C)(C)C1
InChIInChI=1S/C8H16N2OS/c1-8(2)6-10(4-5-11-8)7(12)9-3/h4-6H2,1-3H3,(H,9,12)
InChIKeyINBATOUAKMUVAT-UHFFFAOYSA-N
XLogP0.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N,2,2-trimethylmorpholine-4-carbothioamide?
The IUPAC name of N,2,2-trimethylmorpholine-4-carbothioamide (CID 115580682) is N,2,2-trimethylmorpholine-4-carbothioamide.
What is the SMILES notation for N,2,2-trimethylmorpholine-4-carbothioamide?
The canonical SMILES for N,2,2-trimethylmorpholine-4-carbothioamide is CNC(=S)N1CCOC(C)(C)C1.
What is the InChIKey of N,2,2-trimethylmorpholine-4-carbothioamide?
The InChIKey is INBATOUAKMUVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-8(2)6-10(4-5-11-8)7(12)9-3/h4-6H2,1-3H3,(H,9,12).
What are the key properties of N,2,2-trimethylmorpholine-4-carbothioamide?
N,2,2-trimethylmorpholine-4-carbothioamide has a molecular weight of 188.30 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 115580682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).