1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H24F3N3OS — CID 109475057

IUPAC1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCSC1(CN/C(=N/C)NCCC(F)(F)F)CCOCC1
InChIInChI=1S/C13H24F3N3OS/c1-3-21-12(5-8-20-9-6-12)10-19-11(17-2)18-7-4-13(14,15)16/h3-10H2,1-2H3,(H2,17,18,19)
InChIKeyKVDQYEZFPAUFJQ-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.41
Rot. Bonds6

About 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109475057) has the molecular formula C13H24F3N3OS and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109475057
Molecular FormulaC13H24F3N3OS
Molecular Weight327.42 g/mol
Exact Mass327.16
IUPAC Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCSC1(CN/C(=N/C)NCCC(F)(F)F)CCOCC1
InChIInChI=1S/C13H24F3N3OS/c1-3-21-12(5-8-20-9-6-12)10-19-11(17-2)18-7-4-13(14,15)16/h3-10H2,1-2H3,(H2,17,18,19)
InChIKeyKVDQYEZFPAUFJQ-UHFFFAOYSA-N
XLogP2.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109475057) is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCSC1(CN/C(=N/C)NCCC(F)(F)F)CCOCC1.
What is the InChIKey of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is KVDQYEZFPAUFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3OS/c1-3-21-12(5-8-20-9-6-12)10-19-11(17-2)18-7-4-13(14,15)16/h3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 327.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109475057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).