N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide

C12H19F3N2OS — CID 82908631

IUPACN-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)C1CSCCN1
InChIInChI=1S/C12H19F3N2OS/c1-8(9-2-3-9)17(7-12(13,14)15)11(18)10-6-19-5-4-16-10/h8-10,16H,2-7H2,1H3
InChIKeyUCPGYFIWOXGTTM-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.88
Rot. Bonds4

About N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide

N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide (PubChem CID 82908631) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
PubChem CID82908631
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)C1CSCCN1
InChIInChI=1S/C12H19F3N2OS/c1-8(9-2-3-9)17(7-12(13,14)15)11(18)10-6-19-5-4-16-10/h8-10,16H,2-7H2,1H3
InChIKeyUCPGYFIWOXGTTM-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(3-methylbutyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383078
3-methyl-5-oxo-N-propan-2-yl-4-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
CID 53383071
3-methyl-4-(2-methylbutyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383073
4-cyclopropyl-3-methyl-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383079
N-(3-methyl-1-oxo-1-thiomorpholin-4-ylbutan-2-yl)acetamide
CID 53518579
N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 70085462
N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 54870138
(2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61165426
(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 61179033
(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 61259795
(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 65538368
2-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 65990178

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The IUPAC name of N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide (CID 82908631) is N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The canonical SMILES for N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide is CC(C1CC1)N(CC(F)(F)F)C(=O)C1CSCCN1.
What is the InChIKey of N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
The InChIKey is UCPGYFIWOXGTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-8(9-2-3-9)17(7-12(13,14)15)11(18)10-6-19-5-4-16-10/h8-10,16H,2-7H2,1H3.
What are the key properties of N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide?
N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide has a molecular weight of 296.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 82908631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).