1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

C11H16F3N5S — CID 21298830

IUPAC1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSCc1cccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N5S/c12-11(13,14)7-17-10(16)19-9-3-1-2-8(18-9)6-20-5-4-15/h1-3H,4-7,15H2,(H3,16,17,18,19)
InChIKeyORCCLKCYCUHNRT-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.56
Rot. Bonds6

About 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298830) has the molecular formula C11H16F3N5S and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298830
Molecular FormulaC11H16F3N5S
Molecular Weight307.35 g/mol
Exact Mass307.11
IUPAC Name1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSCc1cccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N5S/c12-11(13,14)7-17-10(16)19-9-3-1-2-8(18-9)6-20-5-4-15/h1-3H,4-7,15H2,(H3,16,17,18,19)
InChIKeyORCCLKCYCUHNRT-UHFFFAOYSA-N
XLogP1.56
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298830) is 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is NCCSCc1cccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is ORCCLKCYCUHNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5S/c12-11(13,14)7-17-10(16)19-9-3-1-2-8(18-9)6-20-5-4-15/h1-3H,4-7,15H2,(H3,16,17,18,19).
What are the key properties of 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 307.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).