N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide

C10H17F3N2O3S — CID 71787397

IUPACN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCSCCC(C)(O)CNC(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-9(18,3-4-19-2)5-14-7(16)8(17)15-6-10(11,12)13/h18H,3-6H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyKSPDOMSCJTULSH-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.29
Rot. Bonds6

About N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 71787397) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID71787397
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCSCCC(C)(O)CNC(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-9(18,3-4-19-2)5-14-7(16)8(17)15-6-10(11,12)13/h18H,3-6H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyKSPDOMSCJTULSH-UHFFFAOYSA-N
XLogP0.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)cyclopropanecarboxamide
CID 71787256
1-ethyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
CID 71787402
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]cyclopentanecarboxamide
CID 95984261
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide
CID 95984495
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 95984489
N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 71787385
N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 95984509
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2-methoxy-5-methylphenyl)oxamide
CID 95984505
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984547
2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
CID 95984298
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 71787269
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 95984269

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide (CID 71787397) is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide is CSCCC(C)(O)CNC(=O)C(=O)NCC(F)(F)F.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is KSPDOMSCJTULSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-9(18,3-4-19-2)5-14-7(16)8(17)15-6-10(11,12)13/h18H,3-6H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide?
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 302.32 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 71787397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).