1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine

C14H18F3NO2S — CID 43615085

IUPAC1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-10(18-13-5-7-21(19,20)8-6-13)11-3-2-4-12(9-11)14(15,16)17/h2-4,9-10,13,18H,5-8H2,1H3
InChIKeyMPYNZWJBCNKNSJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.93
Rot. Bonds3

About 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine

1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine (PubChem CID 43615085) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
PubChem CID43615085
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-10(18-13-5-7-21(19,20)8-6-13)11-3-2-4-12(9-11)14(15,16)17/h2-4,9-10,13,18H,5-8H2,1H3
InChIKeyMPYNZWJBCNKNSJ-UHFFFAOYSA-N
XLogP2.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
3-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclobutan-1-amine
CID 103561386
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
CID 43223825
3-methylsulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
CID 103786809
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 124515235
1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
CID 81404409
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
(1S)-1-cyclohexyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 81390965
(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
CID 90688734
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81375776
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine (CID 43615085) is 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine is CC(NC1CCS(=O)(=O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine?
The InChIKey is MPYNZWJBCNKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-10(18-13-5-7-21(19,20)8-6-13)11-3-2-4-12(9-11)14(15,16)17/h2-4,9-10,13,18H,5-8H2,1H3.
What are the key properties of 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine?
1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine has a molecular weight of 321.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine is sourced from PubChem (CID 43615085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).