2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide

C14H17F3N2OS — CID 2807313

IUPAC2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C14H17F3N2OS/c1-9-7-19(8-10(2)20-9)13(21)18-12-5-3-4-11(6-12)14(15,16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyBYHXGPOWQFEEGT-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.51
Rot. Bonds1

About 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide

2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide (PubChem CID 2807313) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide
PubChem CID2807313
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C14H17F3N2OS/c1-9-7-19(8-10(2)20-9)13(21)18-12-5-3-4-11(6-12)14(15,16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyBYHXGPOWQFEEGT-UHFFFAOYSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ticarbodine
CID 3034015
N-(3-methylphenyl)-1-piperidinecarbothioamide
CID 723471
N-(3,4-dimethylphenyl)-N'-(3-morpholinopropyl)thiourea
CID 2725458
N-phenylmorpholine-4-carbothioamide
CID 668271
1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731112
N-(2-methylphenyl)morpholine-4-carbothioamide
CID 700015
1-[3-(Dimethylamino)propyl]-1-(phenylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4969491
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
CID 851459
1-Benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 2442668
1-(2,5-Dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2731414
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide?
The IUPAC name of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide (CID 2807313) is 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide?
The canonical SMILES for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide is CC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide?
The InChIKey is BYHXGPOWQFEEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-9-7-19(8-10(2)20-9)13(21)18-12-5-3-4-11(6-12)14(15,16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide?
2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide has a molecular weight of 318.36 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide is sourced from PubChem (CID 2807313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).