N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide

C15H19F3N2OS2 — CID 609524

IUPACN-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide
SMILESO=C(NCCSCc1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C15H19F3N2OS2/c16-15(17,18)13-3-1-2-12(10-13)11-23-7-4-19-14(21)20-5-8-22-9-6-20/h1-3,10H,4-9,11H2,(H,19,21)
InChIKeyABAOKWPANHWKPD-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.70
Rot. Bonds5

About N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide

N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide (PubChem CID 609524) has the molecular formula C15H19F3N2OS2 and a molecular weight of 364.46 g/mol. Its IUPAC name is N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide
PubChem CID609524
Molecular FormulaC15H19F3N2OS2
Molecular Weight364.46 g/mol
Exact Mass364.09
IUPAC NameN-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide
SMILESO=C(NCCSCc1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C15H19F3N2OS2/c16-15(17,18)13-3-1-2-12(10-13)11-23-7-4-19-14(21)20-5-8-22-9-6-20/h1-3,10H,4-9,11H2,(H,19,21)
InChIKeyABAOKWPANHWKPD-UHFFFAOYSA-N
XLogP3.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 2725855
S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate
CID 87713906
N-(2-methyl-2-{[3-(trifluoromethyl)benzyl]sulfanyl}propyl)urea
CID 1487510
(2S,6R)-2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 7003792
(2R,6R)-2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 7003793
(2S,6S)-2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 7003794
N-[3-(trifluoromethyl)benzyl]thiomorpholine-4-carboxamide
CID 47239790
N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide
CID 47332569
N-[3-(3-fluorophenyl)propyl]thiomorpholine-4-carboxamide
CID 56785701
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 56826102
1-[2-[(2-Fluorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 56827834
N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide
CID 71733121

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide (CID 609524) is N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide is O=C(NCCSCc1cccc(C(F)(F)F)c1)N1CCSCC1.
What is the InChIKey of N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide?
The InChIKey is ABAOKWPANHWKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS2/c16-15(17,18)13-3-1-2-12(10-13)11-23-7-4-19-14(21)20-5-8-22-9-6-20/h1-3,10H,4-9,11H2,(H,19,21).
What are the key properties of N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide?
N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide has a molecular weight of 364.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 609524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).