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

C12H14F3NO2S — CID 43511458

IUPAC1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
SMILESO=S1(=O)CCC(Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)9-2-1-3-11(8-9)16-10-4-6-19(17,18)7-5-10/h1-3,8,10,16H,4-7H2
InChIKeyPJZJTMVOIGRHAF-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.69
Rot. Bonds2

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

1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine (PubChem CID 43511458) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
PubChem CID43511458
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
SMILESO=S1(=O)CCC(Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)9-2-1-3-11(8-9)16-10-4-6-19(17,18)7-5-10/h1-3,8,10,16H,4-7H2
InChIKeyPJZJTMVOIGRHAF-UHFFFAOYSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511245
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
CID 63037005
4-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109214973
1-methyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 62975033
N-[2-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
CID 115511498
1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
CID 43615085
N-(3-ethynylphenyl)-1,1-dioxothian-4-amine
CID 43511415
3-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109026520
N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 118720919
N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 71983148
N-(3-ethoxycyclobutyl)-3-(trifluoromethyl)aniline
CID 112572842

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine (CID 43511458) is 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine is O=S1(=O)CCC(Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine?
The InChIKey is PJZJTMVOIGRHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)9-2-1-3-11(8-9)16-10-4-6-19(17,18)7-5-10/h1-3,8,10,16H,4-7H2.
What are the key properties of 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine?
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine has a molecular weight of 293.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine is sourced from PubChem (CID 43511458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).