1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C9H16F3N3O2S — CID 111778351

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3N3O2S/c1-13-8(14-4-3-9(10,11)12)15-7-2-5-18(16,17)6-7/h7H,2-6H2,1H3,(H2,13,14,15)
InChIKeyLJKFFMIMJPWTEL-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.29
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778351) has the molecular formula C9H16F3N3O2S and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778351
Molecular FormulaC9H16F3N3O2S
Molecular Weight287.31 g/mol
Exact Mass287.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3N3O2S/c1-13-8(14-4-3-9(10,11)12)15-7-2-5-18(16,17)6-7/h7H,2-6H2,1H3,(H2,13,14,15)
InChIKeyLJKFFMIMJPWTEL-UHFFFAOYSA-N
XLogP0.29
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.29
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-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111778351) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LJKFFMIMJPWTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2S/c1-13-8(14-4-3-9(10,11)12)15-7-2-5-18(16,17)6-7/h7H,2-6H2,1H3,(H2,13,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 287.31 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).