3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide

C11H19F3N2OS — CID 103368845

IUPAC3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide
SMILESCN(CC(C(N)=S)C(F)(F)F)C1CCCCC1O
InChIInChI=1S/C11H19F3N2OS/c1-16(8-4-2-3-5-9(8)17)6-7(10(15)18)11(12,13)14/h7-9,17H,2-6H2,1H3,(H2,15,18)
InChIKeySQTBQZSRISOPRG-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.69
Rot. Bonds4

About 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide

3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide (PubChem CID 103368845) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide
PubChem CID103368845
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide
SMILESCN(CC(C(N)=S)C(F)(F)F)C1CCCCC1O
InChIInChI=1S/C11H19F3N2OS/c1-16(8-4-2-3-5-9(8)17)6-7(10(15)18)11(12,13)14/h7-9,17H,2-6H2,1H3,(H2,15,18)
InChIKeySQTBQZSRISOPRG-UHFFFAOYSA-N
XLogP1.69
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
CID 103368569
2-[[Cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
CID 103368641
2-[(4-Amino-1,1,1-trifluorobutan-2-yl)-methylamino]cyclohexan-1-ol
CID 113718409
2-[[2-(Aminomethyl)-3,3,3-trifluoropropyl]-methylamino]cyclohexan-1-ol
CID 113807396
3-[(2-Hydroxycyclohexyl)-methylamino]propanethioamide
CID 102632285
2-[(2-Hydroxycyclohexyl)-methylamino]ethanethioamide
CID 102632289
4-[(2-Hydroxycyclohexyl)-methylamino]butanethioamide
CID 102632291
2-[(2-Hydroxycyclohexyl)-methylamino]butanethioamide
CID 102632293
3-[(2-Hydroxycyclohexyl)-methylamino]butanethioamide
CID 102632295
3-[(2-Hydroxycyclohexyl)-methylamino]pentanethioamide
CID 102632297
5-[(2-Hydroxycyclohexyl)-methylamino]pentanethioamide
CID 102632305
3-[(2-Hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide
CID 102632308

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide (CID 103368845) is 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide is CN(CC(C(N)=S)C(F)(F)F)C1CCCCC1O.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide?
The InChIKey is SQTBQZSRISOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-16(8-4-2-3-5-9(8)17)6-7(10(15)18)11(12,13)14/h7-9,17H,2-6H2,1H3,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide has a molecular weight of 284.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide is sourced from PubChem (CID 103368845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).