2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine

C10H18F3N3S — CID 109474881

IUPAC2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C10H18F3N3S/c1-3-7-17-8-6-16-9(14-2)15-5-4-10(11,12)13/h3H,1,4-8H2,2H3,(H2,14,15,16)
InChIKeyCBMUHFLKDKGBPE-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.02
Rot. Bonds7

About 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474881) has the molecular formula C10H18F3N3S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474881
Molecular FormulaC10H18F3N3S
Molecular Weight269.34 g/mol
Exact Mass269.12
IUPAC Name2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C10H18F3N3S/c1-3-7-17-8-6-16-9(14-2)15-5-4-10(11,12)13/h3H,1,4-8H2,2H3,(H2,14,15,16)
InChIKeyCBMUHFLKDKGBPE-UHFFFAOYSA-N
XLogP2.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 109474881) is 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine is C=CCSCCN/C(=N\C)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is CBMUHFLKDKGBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3S/c1-3-7-17-8-6-16-9(14-2)15-5-4-10(11,12)13/h3H,1,4-8H2,2H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 269.34 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).