2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide

C10H17F3N2S2 — CID 103368832

IUPAC2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC1SCCN(CC(C(N)=S)C(F)(F)F)C1C
InChIInChI=1S/C10H17F3N2S2/c1-6-7(2)17-4-3-15(6)5-8(9(14)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H2,14,16)
InChIKeyDTXJAYBJINVPLX-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.28
Rot. Bonds3

About 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368832) has the molecular formula C10H17F3N2S2 and a molecular weight of 286.39 g/mol. Its IUPAC name is 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368832
Molecular FormulaC10H17F3N2S2
Molecular Weight286.39 g/mol
Exact Mass286.08
IUPAC Name2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC1SCCN(CC(C(N)=S)C(F)(F)F)C1C
InChIInChI=1S/C10H17F3N2S2/c1-6-7(2)17-4-3-15(6)5-8(9(14)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H2,14,16)
InChIKeyDTXJAYBJINVPLX-UHFFFAOYSA-N
XLogP2.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368832) is 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide is CC1SCCN(CC(C(N)=S)C(F)(F)F)C1C.
What is the InChIKey of 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is DTXJAYBJINVPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2S2/c1-6-7(2)17-4-3-15(6)5-8(9(14)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H2,14,16).
What are the key properties of 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 286.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).