2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide

C12H21F3N2OS — CID 103368641

IUPAC2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN(CCO)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H21F3N2OS/c13-12(14,15)10(11(16)19)8-17(6-7-18)9-4-2-1-3-5-9/h9-10,18H,1-8H2,(H2,16,19)
InChIKeyBAXYYQBLWUAVQI-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.08
Rot. Bonds6

About 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide

2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368641) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368641
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN(CCO)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H21F3N2OS/c13-12(14,15)10(11(16)19)8-17(6-7-18)9-4-2-1-3-5-9/h9-10,18H,1-8H2,(H2,16,19)
InChIKeyBAXYYQBLWUAVQI-UHFFFAOYSA-N
XLogP2.08
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.08
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

2-[(4-Amino-1,1,1-trifluorobutan-2-yl)-cyclohexylamino]ethanol
CID 54993575
2-[[2-(Aminomethyl)-3,3,3-trifluoropropyl]-cyclohexylamino]ethanol
CID 103366247
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
CID 103368569
3,3,3-Trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide
CID 103368638
3,3,3-Trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide
CID 103368640
2-[[Cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
CID 103368642
3,3,3-Trifluoro-2-[[(2-hydroxycyclohexyl)-methylamino]methyl]propanethioamide
CID 103368845
2-[[Cyclobutyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
CID 103368851
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]pentanethioamide
CID 107479916
5-[2,2-Difluoroethyl(2-hydroxyethyl)amino]pentanethioamide
CID 107479917
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]butanethioamide
CID 107479923
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide
CID 107479954

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide (CID 103368641) is 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(CN(CCO)C1CCCCC1)C(F)(F)F.
What is the InChIKey of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is BAXYYQBLWUAVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c13-12(14,15)10(11(16)19)8-17(6-7-18)9-4-2-1-3-5-9/h9-10,18H,1-8H2,(H2,16,19).
What are the key properties of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 298.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).