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

C11H17F3N6S — CID 21298746

IUPAC1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H17F3N6S/c12-11(13,14)7-18-9(16)19-8-3-5-17-10(20-8)21-6-2-1-4-15/h3,5H,1-2,4,6-7,15H2,(H3,16,17,18,19,20)
InChIKeySBLXFIBRVBFITQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.60
Rot. Bonds7

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

1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298746) has the molecular formula C11H17F3N6S and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298746
Molecular FormulaC11H17F3N6S
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H17F3N6S/c12-11(13,14)7-18-9(16)19-8-3-5-17-10(20-8)21-6-2-1-4-15/h3,5H,1-2,4,6-7,15H2,(H3,16,17,18,19,20)
InChIKeySBLXFIBRVBFITQ-UHFFFAOYSA-N
XLogP1.60
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
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-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298746) is 1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is NCCCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is SBLXFIBRVBFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N6S/c12-11(13,14)7-18-9(16)19-8-3-5-17-10(20-8)21-6-2-1-4-15/h3,5H,1-2,4,6-7,15H2,(H3,16,17,18,19,20).
What are the key properties of 1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 322.36 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).