N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H19FN2O2S — CID 78935007

IUPACN-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESC[C@H](N)c1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C13H19FN2O2S/c1-9(15)10-3-4-13(12(14)7-10)16(2)11-5-6-19(17,18)8-11/h3-4,7,9,11H,5-6,8,15H2,1-2H3/t9-,11?/m0/s1
InChIKeyQTKDRKBLFVRJAC-FTNKSUMCSA-N
MW286.37 g/mol
LogP1.47
Rot. Bonds3

About N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 78935007) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID78935007
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC NameN-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESC[C@H](N)c1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C13H19FN2O2S/c1-9(15)10-3-4-13(12(14)7-10)16(2)11-5-6-19(17,18)8-11/h3-4,7,9,11H,5-6,8,15H2,1-2H3/t9-,11?/m0/s1
InChIKeyQTKDRKBLFVRJAC-FTNKSUMCSA-N
XLogP1.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648817
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648979
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523
(1R)-1-[4-[cyclopropyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63370674
4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895
4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735561
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-methylaniline
CID 63368247
1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63599419

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 78935007) is N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine is C[C@H](N)c1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is QTKDRKBLFVRJAC-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-9(15)10-3-4-13(12(14)7-10)16(2)11-5-6-19(17,18)8-11/h3-4,7,9,11H,5-6,8,15H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 286.37 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 78935007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).