3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine

C8H15F3N2O2S — CID 65377196

IUPAC3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESNCC1(NCC(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H15F3N2O2S/c9-8(10,11)5-13-7(4-12)2-1-3-16(14,15)6-7/h13H,1-6,12H2
InChIKeyCHQCHHCMKGBWTI-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.04
Rot. Bonds3

About 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine

3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 65377196) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID65377196
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESNCC1(NCC(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H15F3N2O2S/c9-8(10,11)5-13-7(4-12)2-1-3-16(14,15)6-7/h13H,1-6,12H2
InChIKeyCHQCHHCMKGBWTI-UHFFFAOYSA-N
XLogP0.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine (CID 65377196) is 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine is NCC1(NCC(F)(F)F)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is CHQCHHCMKGBWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c9-8(10,11)5-13-7(4-12)2-1-3-16(14,15)6-7/h13H,1-6,12H2.
What are the key properties of 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine?
3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine has a molecular weight of 260.28 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 65377196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).