N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine

C13H16F3NO2S — CID 63924016

IUPACN-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
SMILESCc1ccc(NC2CCCS(=O)(=O)C2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-9-4-5-10(7-12(9)13(14,15)16)17-11-3-2-6-20(18,19)8-11/h4-5,7,11,17H,2-3,6,8H2,1H3
InChIKeyBRYHDAAWECHJIZ-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.00
Rot. Bonds2

About N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine

N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine (PubChem CID 63924016) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
PubChem CID63924016
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC NameN-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
SMILESCc1ccc(NC2CCCS(=O)(=O)C2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-9-4-5-10(7-12(9)13(14,15)16)17-11-3-2-6-20(18,19)8-11/h4-5,7,11,17H,2-3,6,8H2,1H3
InChIKeyBRYHDAAWECHJIZ-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-methyl-3-(trifluoromethyl)phenyl]cyclooctanamine
CID 63455762
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine
CID 63909870
4-methyl-N-(3-methylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63455931
N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081917
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027
N-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 63922973
N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 63911451
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
CID 63923237

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine (CID 63924016) is N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine is Cc1ccc(NC2CCCS(=O)(=O)C2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine?
The InChIKey is BRYHDAAWECHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9-4-5-10(7-12(9)13(14,15)16)17-11-3-2-6-20(18,19)8-11/h4-5,7,11,17H,2-3,6,8H2,1H3.
What are the key properties of N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine?
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine has a molecular weight of 307.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63924016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).