1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine

C11H13F3N6S — CID 54036039

IUPAC1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine
SMILESC/N=C(\NC#N)NCCCSc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N6S/c1-16-10(19-7-15)18-4-2-6-21-8-3-5-17-9(20-8)11(12,13)14/h3,5H,2,4,6H2,1H3,(H2,16,18,19)
InChIKeyLIZYQPXIPPLTKK-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.62
Rot. Bonds5

About 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine

1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine (PubChem CID 54036039) has the molecular formula C11H13F3N6S and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine
PubChem CID54036039
Molecular FormulaC11H13F3N6S
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine
SMILESC/N=C(\NC#N)NCCCSc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N6S/c1-16-10(19-7-15)18-4-2-6-21-8-3-5-17-9(20-8)11(12,13)14/h3,5H,2,4,6H2,1H3,(H2,16,18,19)
InChIKeyLIZYQPXIPPLTKK-UHFFFAOYSA-N
XLogP1.62
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine (CID 54036039) is 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine is C/N=C(\NC#N)NCCCSc1ccnc(C(F)(F)F)n1.
What is the InChIKey of 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine?
The InChIKey is LIZYQPXIPPLTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6S/c1-16-10(19-7-15)18-4-2-6-21-8-3-5-17-9(20-8)11(12,13)14/h3,5H,2,4,6H2,1H3,(H2,16,18,19).
What are the key properties of 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine?
1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine has a molecular weight of 318.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[3-[2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropyl]guanidine is sourced from PubChem (CID 54036039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).