1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

C16H19F3N6S — CID 70475146

IUPAC1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1cnc(CCCSc2cccc(N/C(N)=N/CC(F)(F)F)n2)nc1
InChIInChI=1S/C16H19F3N6S/c1-11-8-21-12(22-9-11)5-3-7-26-14-6-2-4-13(24-14)25-15(20)23-10-16(17,18)19/h2,4,6,8-9H,3,5,7,10H2,1H3,(H3,20,23,24,25)
InChIKeyQWOXOLUJEJDKOI-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.19
Rot. Bonds7

About 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 70475146) has the molecular formula C16H19F3N6S and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID70475146
Molecular FormulaC16H19F3N6S
Molecular Weight384.43 g/mol
Exact Mass384.13
IUPAC Name1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1cnc(CCCSc2cccc(N/C(N)=N/CC(F)(F)F)n2)nc1
InChIInChI=1S/C16H19F3N6S/c1-11-8-21-12(22-9-11)5-3-7-26-14-6-2-4-13(24-14)25-15(20)23-10-16(17,18)19/h2,4,6,8-9H,3,5,7,10H2,1H3,(H3,20,23,24,25)
InChIKeyQWOXOLUJEJDKOI-UHFFFAOYSA-N
XLogP3.19
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (CID 70475146) is 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is Cc1cnc(CCCSc2cccc(N/C(N)=N/CC(F)(F)F)n2)nc1.
What is the InChIKey of 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is QWOXOLUJEJDKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6S/c1-11-8-21-12(22-9-11)5-3-7-26-14-6-2-4-13(24-14)25-15(20)23-10-16(17,18)19/h2,4,6,8-9H,3,5,7,10H2,1H3,(H3,20,23,24,25).
What are the key properties of 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 384.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(5-methylpyrimidin-2-yl)propylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 70475146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).