N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

C15H19F3N2O2S — CID 2591993

IUPACN-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O2S/c1-10(2)6-7-19-14(22)20-13(21)9-23-12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H2,19,20,21,22)
InChIKeyPOVCXFJSGVRMRS-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.67
Rot. Bonds6

About N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 2591993) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID2591993
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC NameN-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O2S/c1-10(2)6-7-19-14(22)20-13(21)9-23-12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H2,19,20,21,22)
InChIKeyPOVCXFJSGVRMRS-UHFFFAOYSA-N
XLogP3.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(propylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2592012
2-(2,4-dimethylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 2616380
N-(tert-butylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591947
N-carbamoyl-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591982
N-(methylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591984
N-(ethylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591998
3-Cyclopentyl-1-{2-[(2,5-dimethylphenyl)sulfanyl]acetyl}urea
CID 2639878
N-carbamoyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 2998998
2-(2,4-dimethylphenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 2616407
2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(ethylcarbamoyl)acetamide
CID 47408792
N-(methylcarbamoyl)-3-(2-methylphenyl)sulfanylpropanamide
CID 47477226
N-(ethylcarbamoyl)-2-[1-(2-fluorophenyl)ethylsulfanyl]acetamide
CID 49154270

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (CID 2591993) is N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is CC(C)CCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is POVCXFJSGVRMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c1-10(2)6-7-19-14(22)20-13(21)9-23-12-5-3-4-11(8-12)15(16,17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H2,19,20,21,22).
What are the key properties of N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 348.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 2591993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).