[6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine

C8H10F3N3S — CID 162587407

IUPAC[6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine
SMILESNC(N)SCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H10F3N3S/c9-8(10,11)6-2-1-5(3-14-6)4-15-7(12)13/h1-3,7H,4,12-13H2
InChIKeyIGSVIDZTAPHTOS-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.53
Rot. Bonds3

About [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine

[6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine (PubChem CID 162587407) has the molecular formula C8H10F3N3S and a molecular weight of 237.25 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine
PubChem CID162587407
Molecular FormulaC8H10F3N3S
Molecular Weight237.25 g/mol
Exact Mass237.05
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine
SMILESNC(N)SCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H10F3N3S/c9-8(10,11)6-2-1-5(3-14-6)4-15-7(12)13/h1-3,7H,4,12-13H2
InChIKeyIGSVIDZTAPHTOS-UHFFFAOYSA-N
XLogP1.53
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine (CID 162587407) is [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine is NC(N)SCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine?
The InChIKey is IGSVIDZTAPHTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3S/c9-8(10,11)6-2-1-5(3-14-6)4-15-7(12)13/h1-3,7H,4,12-13H2.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine?
[6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine has a molecular weight of 237.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine is sourced from PubChem (CID 162587407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).