1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C13H17F3N6S — CID 21279762

IUPAC1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H17F3N6S/c14-13(15,16)9-20-11(18)21-10-5-7-19-12(22-10)23-8-4-2-1-3-6-17/h5,7H,1-4,8-9H2,(H3,18,19,20,21,22)
InChIKeyPPKVTTIYGIKNLL-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.94
Rot. Bonds8

About 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279762) has the molecular formula C13H17F3N6S and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279762
Molecular FormulaC13H17F3N6S
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H17F3N6S/c14-13(15,16)9-20-11(18)21-10-5-7-19-12(22-10)23-8-4-2-1-3-6-17/h5,7H,1-4,8-9H2,(H3,18,19,20,21,22)
InChIKeyPPKVTTIYGIKNLL-UHFFFAOYSA-N
XLogP2.94
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.94
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-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279762) is 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N#CCCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is PPKVTTIYGIKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6S/c14-13(15,16)9-20-11(18)21-10-5-7-19-12(22-10)23-8-4-2-1-3-6-17/h5,7H,1-4,8-9H2,(H3,18,19,20,21,22).
What are the key properties of 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 346.38 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).