4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine

C9H17F3N2S — CID 114996950

IUPAC4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine
SMILESCN(CC(F)(F)F)C1(CN)CCSCC1
InChIInChI=1S/C9H17F3N2S/c1-14(7-9(10,11)12)8(6-13)2-4-15-5-3-8/h2-7,13H2,1H3
InChIKeyHLHSNHUZOQLZKT-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.71
Rot. Bonds3

About 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine

4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine (PubChem CID 114996950) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine
PubChem CID114996950
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine
SMILESCN(CC(F)(F)F)C1(CN)CCSCC1
InChIInChI=1S/C9H17F3N2S/c1-14(7-9(10,11)12)8(6-13)2-4-15-5-3-8/h2-7,13H2,1H3
InChIKeyHLHSNHUZOQLZKT-UHFFFAOYSA-N
XLogP1.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)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 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine (CID 114996950) is 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine is CN(CC(F)(F)F)C1(CN)CCSCC1.
What is the InChIKey of 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine?
The InChIKey is HLHSNHUZOQLZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-14(7-9(10,11)12)8(6-13)2-4-15-5-3-8/h2-7,13H2,1H3.
What are the key properties of 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine?
4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine has a molecular weight of 242.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thian-4-amine is sourced from PubChem (CID 114996950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).