3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine

C8H16F2N2S — CID 115406305

IUPAC3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine
SMILESNCC1(NCC(F)F)CCCSC1
InChIInChI=1S/C8H16F2N2S/c9-7(10)4-12-8(5-11)2-1-3-13-6-8/h7,12H,1-6,11H2
InChIKeyVUSYJTNXXHEGEJ-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.07
Rot. Bonds4

About 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine

3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine (PubChem CID 115406305) has the molecular formula C8H16F2N2S and a molecular weight of 210.29 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine
PubChem CID115406305
Molecular FormulaC8H16F2N2S
Molecular Weight210.29 g/mol
Exact Mass210.10
IUPAC Name3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine
SMILESNCC1(NCC(F)F)CCCSC1
InChIInChI=1S/C8H16F2N2S/c9-7(10)4-12-8(5-11)2-1-3-13-6-8/h7,12H,1-6,11H2
InChIKeyVUSYJTNXXHEGEJ-UHFFFAOYSA-N
XLogP1.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine (CID 115406305) is 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine is NCC1(NCC(F)F)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine?
The InChIKey is VUSYJTNXXHEGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2S/c9-7(10)4-12-8(5-11)2-1-3-13-6-8/h7,12H,1-6,11H2.
What are the key properties of 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine?
3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine has a molecular weight of 210.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2,2-difluoroethyl)thian-3-amine is sourced from PubChem (CID 115406305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).