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

C12H20F3NO2S — CID 43730474

IUPAC1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
SMILESO=S1(=O)CCC(NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C12H20F3NO2S/c13-12(14,15)9-1-3-10(4-2-9)16-11-5-7-19(17,18)8-6-11/h9-11,16H,1-8H2
InChIKeyIXAVJEAXEGALKD-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.27
Rot. Bonds2

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

1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine (PubChem CID 43730474) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
PubChem CID43730474
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Name1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
SMILESO=S1(=O)CCC(NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C12H20F3NO2S/c13-12(14,15)9-1-3-10(4-2-9)16-11-5-7-19(17,18)8-6-11/h9-11,16H,1-8H2
InChIKeyIXAVJEAXEGALKD-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine (CID 43730474) is 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine is O=S1(=O)CCC(NC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine?
The InChIKey is IXAVJEAXEGALKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c13-12(14,15)9-1-3-10(4-2-9)16-11-5-7-19(17,18)8-6-11/h9-11,16H,1-8H2.
What are the key properties of 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine?
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine has a molecular weight of 299.36 g/mol, XLogP of 2.27, 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-[4-(trifluoromethyl)cyclohexyl]thian-4-amine is sourced from PubChem (CID 43730474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).