2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide

C13H17F3N2O2S2 — CID 15118349

IUPAC2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
SMILESCCCN(CC(N)=S)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2S2/c1-2-6-18(8-12(17)21)22(19,20)9-10-4-3-5-11(7-10)13(14,15)16/h3-5,7H,2,6,8-9H2,1H3,(H2,17,21)
InChIKeyNGSBMFKAPFSWQR-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.53
Rot. Bonds7

About 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide

2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide (PubChem CID 15118349) has the molecular formula C13H17F3N2O2S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
PubChem CID15118349
Molecular FormulaC13H17F3N2O2S2
Molecular Weight354.42 g/mol
Exact Mass354.07
IUPAC Name2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
SMILESCCCN(CC(N)=S)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2S2/c1-2-6-18(8-12(17)21)22(19,20)9-10-4-3-5-11(7-10)13(14,15)16/h3-5,7H,2,6,8-9H2,1H3,(H2,17,21)
InChIKeyNGSBMFKAPFSWQR-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The IUPAC name of 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide (CID 15118349) is 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide.
What is the SMILES notation for 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The canonical SMILES for 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide is CCCN(CC(N)=S)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
The InChIKey is NGSBMFKAPFSWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S2/c1-2-6-18(8-12(17)21)22(19,20)9-10-4-3-5-11(7-10)13(14,15)16/h3-5,7H,2,6,8-9H2,1H3,(H2,17,21).
What are the key properties of 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide?
2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide has a molecular weight of 354.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide is sourced from PubChem (CID 15118349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).