4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide

C14H17F3N2OS — CID 43592932

IUPAC4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H17F3N2OS/c1-13(2)8-19(5-6-20-13)9-3-4-10(12(18)21)11(7-9)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H2,18,21)
InChIKeyCARRFFOUFUFHDZ-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.95
Rot. Bonds2

About 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide

4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43592932) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43592932
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H17F3N2OS/c1-13(2)8-19(5-6-20-13)9-3-4-10(12(18)21)11(7-9)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H2,18,21)
InChIKeyCARRFFOUFUFHDZ-UHFFFAOYSA-N
XLogP2.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)aniline
CID 43592530
4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 106669546
2-amino-5-(2,2-dimethylmorpholin-4-yl)benzamide
CID 55133406
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 103356345
4-(2,2-dimethylmorpholin-4-yl)pyridine-2-carboxamide
CID 133313842
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
CID 114797684
4-(2,2-dimethylmorpholin-4-yl)-2-methoxyaniline
CID 63669991
4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide
CID 54934203
3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 82804146
2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513878
2,2-dimethyl-4-phenylmorpholine
CID 15576765
4-[3-(difluoromethyl)-4-methylphenyl]-2,2-dimethylmorpholine;ethane
CID 143922330

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide (CID 43592932) is 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide is CC1(C)CN(c2ccc(C(N)=S)c(C(F)(F)F)c2)CCO1.
What is the InChIKey of 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CARRFFOUFUFHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-13(2)8-19(5-6-20-13)9-3-4-10(12(18)21)11(7-9)14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H2,18,21).
What are the key properties of 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide?
4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 318.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43592932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).